Mrv1718004301813272D          

  7  4  0  0  0  0            999 V2000
   -3.2430   -0.5837    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8679   -0.6227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1610    0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DBSALT002690

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2.Na.H2O/c1-2-3(4)5;;/h2H2,1H3,(H,4,5);;1H2/q;+1;/p-1

> <INCHI_KEY>
HOAUAOBUGFYWMK-UHFFFAOYSA-M

> <FORMULA>
C3H7NaO3

> <MOLECULAR_WEIGHT>
114.076

> <EXACT_MASS>
114.02928837

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
6.838519744332737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrate propanoate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.754671168167328

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.1077

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrate propionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002690

> <SECONDARY_ACCESSION_NUMBERS>
DB13440

> <NAME>
Sodium propionate

> <DRUG_DRUGBANK_ID>
DB03766

> <DRUG_NAME>
Propanoic acid

> <CAS_NUMBER>
6700-17-0

> <UNII>
9Z979E349R

$$$$