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>
BMDB0109702

> <DATABASE_NAME>
bmdb

> <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

> <BMDB_ID>
BMDB0109702

> <GENERIC_NAME>
3-Hydroxybenzaldehyde

$$$$