Mrv1572011101515002D          

 13 12  0  0  0  0            999 V2000
   -1.4976    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3602    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.6858    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  2  7  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  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
 10 12  2  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <DATABASE_ID>
DBSALT002404

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1

> <INCHI_KEY>
VPZRWNZGLKXFOE-UHFFFAOYSA-M

> <FORMULA>
C10H11NaO2

> <MOLECULAR_WEIGHT>
186.186

> <EXACT_MASS>
186.06567387

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5276767273204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-phenylbutanoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.5001314353333326

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.809429616812308

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
57.4047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium phenylbutyrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002404

> <NAME>
Sodium phenylbutyrate

> <DRUG_DRUGBANK_ID>
DB06819

> <DRUG_NAME>
Phenylbutyric acid

> <CAS_NUMBER>
1716-12-7

> <UNII>
NT6K61736T

$$$$