Mrv1572010271523452D          

 11 10  0  0  0  0            999 V2000
    1.2856    1.8579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8621    0.6205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1485    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DBSALT001277

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)CC1=CC=CC=C1

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

> <INCHI_KEY>
HZOREEUASZHZBI-UHFFFAOYSA-M

> <FORMULA>
C8H7NaO2

> <MOLECULAR_WEIGHT>
158.132

> <EXACT_MASS>
158.03437375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.434332123065753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-phenylacetate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.610994105333333

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.546943579612796

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
48.20270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium phenylacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001277

> <NAME>
Sodium phenylacetate

> <DRUG_DRUGBANK_ID>
DB09269

> <DRUG_NAME>
Phenylacetic acid

> <CAS_NUMBER>
114-70-5

> <UNII>
48N6U1781G

$$$$