Mrv1909 06281915162D          

  7  5  0  0  0  0            999 V2000
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8251    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   6  -1   7   1
M  END
> <DATABASE_ID>
DBSALT002877

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1

> <INCHI_KEY>
MFBOGIVSZKQAPD-UHFFFAOYSA-M

> <FORMULA>
C4H7NaO2

> <MOLECULAR_WEIGHT>
110.088

> <EXACT_MASS>
110.03437375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.802521008191256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium butanoate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9217587976666666

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.907922196332106

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
32.7087

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium butyrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002877

> <NAME>
Sodium butyrate

> <DRUG_DRUGBANK_ID>
DB03568

> <DRUG_NAME>
Butyric Acid

> <CAS_NUMBER>
156-54-7

> <UNII>
8RAS91C36W

$$$$