Mrv1652305062021422D
9 9 0 0 0 0 999 V2000
1.6500 -1.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 -0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 9 2 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054228
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=CC(C=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
> <INCHI_KEY>
IAVREABSGIHHMO-UHFFFAOYSA-N
> <FORMULA>
C7H6O2
> <MOLECULAR_WEIGHT>
122.123
> <EXACT_MASS>
122.036779433
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
11.95197176370569
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxybenzaldehyde
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
1.382182839
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.944960288903426
> <JCHEM_PKA_STRONGEST_BASIC>
-5.991771078477531
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
34.622899999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.01e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxybenzaldehyde
> <JCHEM_VEBER_RULE>
1
$$$$