Mrv1652305261923552D          

 12 12  0  0  0  0            999 V2000
   15.7220  -13.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4364  -14.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074  -14.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930  -14.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074  -15.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930  -13.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220  -14.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930  -15.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220  -15.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930  -16.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220  -16.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074  -17.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000329

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)

> <INCHI_KEY>
OFJWFSNDPCAWDK-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.470944497475376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylbutanoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.5985490486666665

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661356773827938

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.541100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-phenylbutyric acid

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000329

> <GENERIC_NAME>
2-Phenylbutyric acid

> <SYNONYMS>
(RS)-2-Phenylbutanoate; (RS)-2-Phenylbutanoic acid; 2-Phenylbutanoate; 2-Phenylbutanoic acid; 2-Phenylbutyrate; 2-Phenylbutyric acid; a-Ethyl-a-toluate; a-Ethyl-a-toluic acid; a-Ethylbenzeneacetate; a-Ethylbenzeneacetic acid; a-Ethylphenylacetate; a-Ethylphenylacetic acid; a-Phenylbutyrate; a-Phenylbutyric acid; alpha-Ethyl-alpha-toluate; alpha-Ethyl-alpha-toluic acid; alpha-Ethylbenzeneacetate; alpha-Ethylbenzeneacetic acid; alpha-Ethylphenylacetate; alpha-Ethylphenylacetic acid; alpha-Phenylbutyrate; alpha-Phenylbutyric acid

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