Mrv0541 02241221012D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB015271

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
JXKPEJDQGNYQSM-UHFFFAOYSA-M

> <FORMULA>
C3H5NaO2

> <MOLECULAR_WEIGHT>
96.0604

> <EXACT_MASS>
96.018724079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.838558432519621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 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>
4.7546711681673255

> <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 propionate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015271

> <GENERIC_NAME>
Sodium propionate

$$$$