Mrv0541 02241219432D          

  5  3  0  0  0  0            999 V2000
   -0.1395   -0.9899    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7004   -0.2461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0406    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB015418

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1

> <INCHI_KEY>
VMHLLURERBWHNL-UHFFFAOYSA-M

> <FORMULA>
C2H3NaO2

> <MOLECULAR_WEIGHT>
82.0338

> <EXACT_MASS>
82.003074015

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955940651539537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium acetate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015418

> <GENERIC_NAME>
Sodium acetate

$$$$