Mrv1572004191601172D          

 13 11  0  0  1  0            999 V2000
    3.9039   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 H   0  0  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
  1  5  1  6  0  0  0
  2  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  1 12  1  6  0  0  0
  2 13  1  6  0  0  0
M  CHG  3   8  -1  10  -1  11   2
M  END
> <DATABASE_ID>
CHEM004309

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cu++].[H][C@](O)(C([O-])=O)[C@@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.Cu/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2/t1-,2-;/m1./s1

> <INCHI_KEY>
RSJOBNMOMQFPKQ-ZVGUSBNCSA-L

> <FORMULA>
C4H4CuO6

> <MOLECULAR_WEIGHT>
211.616

> <EXACT_MASS>
210.930386

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.833469991814493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion (2R,3R)-2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <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>
8.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion (+)-tartrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cupric tartrate

> <CAS>
815-82-7

$$$$