Mrv1572004221605352D          

 11  8  0  0  0  0            999 V2000
    2.2539   -0.0000    0.0000 C   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
    2.9684   -0.4125    0.0000 C   0  0  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
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  5  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
    0.1105   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    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  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
M  CHG  4   7  -1   9  -1  10   1  11   1
M  END
> <DATABASE_ID>
CHEM019285

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2

> <INCHI_KEY>
WPUMTJGUQUYPIV-UHFFFAOYSA-L

> <FORMULA>
C4H4Na2O5

> <MOLECULAR_WEIGHT>
178.051

> <EXACT_MASS>
177.98541179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.067900702586563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-hydroxybutanedioate

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.1136414279999998

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.127730317344291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1983571934669475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.913035238851454

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
46.5494

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium malate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Disodium 2-hydroxybutanedioate

> <CAS>
676-46-0

$$$$