5PV
  Mrv1652305271900002D          

 13 13  0  0  0  0            999 V2000
   -1.0563   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022814

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

> <INCHI_KEY>
BYHDDXPKOZIZRV-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.112580185383067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenylpentanoic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.944700100333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9403773022308055

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.1686

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenylvaleric acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022814

> <GENERIC_NAME>
5-Phenylvaleric acid

$$$$