Showing metabocard for Indazole-3-carbaldehyde (MMDBc0003765)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:04:36 UTC
Update Date2022-08-31 06:21:24 UTC
Metabolite IDMMDBc0003765
Metabolite Identification
Common NameIndazole-3-carbaldehyde
Description1H-Indazole-3-Carbaldehyde belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Based on a literature review very few articles have been published on 1H-Indazole-3-Carbaldehyde.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece8950ab0>


  Mrv1652305152100042D          

 11 12  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fece8950ab0>

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3D SDF for #<Metabolite:0x00007fece8950ab0>

  Mrv1652305152100042D          

 11 12  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003765

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC1=NNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,9,10)

> <INCHI_KEY>
VXOSGHMXAYBBBB-UHFFFAOYSA-N

> <FORMULA>
C8H6N2O

> <MOLECULAR_WEIGHT>
146.149

> <EXACT_MASS>
146.048012821

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.320313887057683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indazole-3-carbaldehyde

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.6833531419999999

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27402269837403

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08500461570562079

> <JCHEM_POLAR_SURFACE_AREA>
45.75

> <JCHEM_REFRACTIVITY>
42.2719

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indazole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fece8950ab0>
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PDB for #<Metabolite:0x00007fece8950ab0>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.680  -1.012   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   11                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for #<Metabolite:0x00007fece8950ab0>
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SMILES for #<Metabolite:0x00007fece8950ab0>
O=CC1=NNC2=CC=CC=C12
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INCHI for #<Metabolite:0x00007fece8950ab0>
InChI=1S/C8H6N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,9,10)
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SynonymsNot Available
Molecular FormulaC8H6N2O
Average Mass146.149
Monoisotopic Mass146.048012821
IUPAC Name1H-indazole-3-carbaldehyde
Traditional Name1H-indazole-3-carbaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=NNC2=CC=CC=C12
InChI Identifier
InChI=1S/C8H6N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,9,10)
InChI KeyVXOSGHMXAYBBBB-UHFFFAOYSA-N