Mrv1652305261923582D          

 12 12  0  0  0  0            999 V2000
    7.8005   -4.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294   -4.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584   -4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438   -5.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294   -6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8005   -6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8005   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  3  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022762

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

> <INCHI_KEY>
ZZEWMYILWXCRHZ-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.483084552560392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylbutanoic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.3425818666666665

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.792476454512799

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.51520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-phenylbutyric acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022762

> <GENERIC_NAME>
3-Phenylbutyric acid

$$$$