Mrv0541 02231218232D          

 10 10  0  0  0  0            999 V2000
   -0.2852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    2.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09269

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

> <INCHI_KEY>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9964891187502564

> <JCHEM_AVERAGE_POLARIZABILITY>
13.849901131444868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.610994105333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.546943579612796

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
37.3656

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09269

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenylacetic acid

> <SYNONYMS>
.ALPHA.-TOLUIC ACID; .OMEGA.-PHENYLACETIC ACID; 2-PHENYLACETIC ACID; ACETIC ACID, PHENYL-; ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETIC ACID; ANTINEOPLASTON AS2-1 COMPONENT PHENYLACETIC ACID; ASTUGENAL COMPONENT PHENYLACETIC ACID; benzeneacetic acid; α-toluic acid; ω-phenylacetic acid

> <PRODUCTS>
Ammonul; SODIUM PHENYLACETATE and SODIUM BENZOATE; Sodium Phenylacetate and Sodium Benzoate; Sodium Phenylacetate and sodium benzoate; Sodium phenylacetate and Sodium benzoate

> <SALTS>
Sodium phenylacetate

$$$$