Mrv0541 02241219332D          

 12  9  0  0  0  0            999 V2000
    1.5024   -0.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -0.8937    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.2828    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0524    1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.2492    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1635   -1.7017    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  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  4   3  -1   6  -1  11   1  12   1
M  END
> <DATABASE_ID>
CHEM007522

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2

> <INCHI_KEY>
LJCNRYVRMXRIQR-UHFFFAOYSA-L

> <FORMULA>
C4H4KNaO6

> <MOLECULAR_WEIGHT>
210.159

> <EXACT_MASS>
209.954264396

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.821875917883924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium sodium 2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
47.8876

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium sodium tartrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM POTASSIUM TARTRATE

> <CAS>
304-59-6

$$$$