Mrv1652309032023562D          

 12 12  0  0  0  0            999 V2000
   -0.7698    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008272

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

> <INCHI_KEY>
BTNMPGBKDVTSJY-UHFFFAOYSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.158

> <EXACT_MASS>
164.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.750874725076514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-3-phenylpropanoic acid

> <JCHEM_LOGP>
1.9002137729999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.097510920786018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.332859227478436

> <JCHEM_PKA_STRONGEST_BASIC>
-9.757724229361303

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
42.711600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phenylpyruvic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008272

> <GENERIC_NAME>
2-Oxo-3-phenylpropanoic acid (Mixture oxo and keto)

$$$$