Mrv1652309272007332D          

  9  9  0  0  0  0            999 V2000
 9980.7078 9978.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9978.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2825 9978.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9978.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5679 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2823 9977.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9970 9977.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8549 9977.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4208 9978.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010504

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

> <INCHI_KEY>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.1213

> <EXACT_MASS>
122.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.975088213270887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.382182839

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320724001562799

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095242156206047

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010504

> <GENERIC_NAME>
4-Hydroxybenzaldehyde

$$$$