Mrv1572004251604092D          

  7  5  0  0  0  0            999 V2000
   -0.2063    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    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  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM007510

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1

> <INCHI_KEY>
NGSFWBMYFKHRBD-UHFFFAOYSA-N

> <FORMULA>
C3H6NaO3

> <MOLECULAR_WEIGHT>
113.067

> <EXACT_MASS>
113.02091475

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.051819865737073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.8398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium lactic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM LACTATE

> <CAS>
72-17-3

$$$$