DFA
  Mrv0541 02231217022D          

 16 17  0  0  0  0            999 V2000
    1.0339    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03588

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)

> <INCHI_KEY>
PYHXGXCGESYPCW-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973065950306653

> <JCHEM_AVERAGE_POLARIZABILITY>
22.610233233878773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-diphenylacetic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.287784356333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4314729660892995

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.035100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03588

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diphenylacetic acid

> <SYNONYMS>
2,2-diphenylacetic acid; α-phenylbenzeneacetic acid

$$$$