Mrv0541 02241203522D
10 10 0 0 0 0 999 V2000
13.9475 -9.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2543 -8.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7068 -9.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0428 -9.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5340 -9.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7690 -9.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9475 -10.5931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0428 -8.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2543 -9.8321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2932 -9.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 10 2 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0007852
> <DATABASE_NAME>
MIME
> <SMILES>
NC(CC1=CNC=N1)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)
> <INCHI_KEY>
VYOIELONWKIZJS-UHFFFAOYSA-N
> <FORMULA>
C6H9N3O
> <MOLECULAR_WEIGHT>
139.1552
> <EXACT_MASS>
139.074561925
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
13.971914244339397
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-(1H-imidazol-4-yl)propanal
> <ALOGPS_LOGP>
-0.95
> <JCHEM_LOGP>
-1.1696478006666664
> <ALOGPS_LOGS>
-0.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
16.38640967681109
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092428567532039
> <JCHEM_PKA_STRONGEST_BASIC>
7.508651860990346
> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001
> <JCHEM_REFRACTIVITY>
36.5679
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.40e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(1H-imidazol-4-yl)propanal
> <JCHEM_VEBER_RULE>
0
$$$$