Mrv0541 02241221392D          

  8  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -0.4612    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
CHEM034514

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1

> <INCHI_KEY>
CODUSAVZTZYYDD-UHFFFAOYSA-M

> <FORMULA>
C3H3NaO3S

> <MOLECULAR_WEIGHT>
142.109

> <EXACT_MASS>
141.970059327

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.731800403915598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-oxo-3-sulfanylpropanoate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.29243937466666664

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.607725794106228

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.912707283795663

> <JCHEM_PKA_STRONGEST_BASIC>
-9.84658227693415

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
36.656

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium β-mercaptopyruvate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium mercaptopyruvate

> <CAS>
10255-67-1

$$$$