Mrv1652309272007452D          

  9  9  0  0  0  0            999 V2000
 9971.8991 9970.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6113 9969.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.8991 9970.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.1883 9969.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.4738 9970.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7592 9969.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7592 9968.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.4736 9968.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.1883 9968.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003742

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <INCHI_KEY>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.123

> <EXACT_MASS>
122.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.97308273996681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.3142

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4785

> <NAME>
Benzoic acid

> <CAS>
65-85-0

> <SYNONYMS>
Benzenecarboxylate; Benzenecarboxylic acid; Benzeneformate; Benzeneformic acid; Benzenemethanoate; Benzenemethanoic acid; Benzenemethonic acid; Benzoate; Benzoic acid sodium salt; Benzoic acid, potassium salt; Carboxybenzene; CYCLOHEXANECARBOXYLIC ACID; Diacylate; Diacylic acid; Dracylate; Dracylic acid; Oracylic acid; Phenylcarboxylate; Phenylcarboxylic acid; Phenylformate; Phenylformic acid; Potassium benzoate; POTASSIUM BENZOATE; Sodium benzoate; Sodium benzoic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Preservative; Household Toxin; Animal Toxin; Natural Compound; Food Preservative

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