Mrv1572004191603172D          

  6  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  CHG  2   5  -1   6   1
M  END
> <DATABASE_ID>
CHEM011536

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3.Na/c3-1-2(4)5;/h3H,1H2,(H,4,5);/q;+1/p-1

> <INCHI_KEY>
VILMUCRZVVVJCA-UHFFFAOYSA-M

> <FORMULA>
C2H3NaO3

> <MOLECULAR_WEIGHT>
98.033

> <EXACT_MASS>
97.99798824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.801423883098182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-hydroxyacetate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.0405937603333335

> <ALOGPS_LOGS>
1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.780077957574235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.526322592592504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6133096708862027

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
25.183

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium glycolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
glycolic acid, sodium salt

> <CAS>
2836-32-0

$$$$