Mrv0541 02241205062D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1228

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C(=O)O[Cu]OCC(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O3.C3H6O3.Cu/c4-1-3(6)2-5;1-2(4)3(5)6;/h1,3,6H,2H2;2,4H,1H3,(H,5,6);/q-1;;+2/p-1

> <INCHI_KEY>
SNMSNCQXWYNVQP-UHFFFAOYSA-M

> <FORMULA>
C6H10CuO6

> <MOLECULAR_WEIGHT>
241.686

> <EXACT_MASS>
240.977339131

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.509084018303753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-3-oxopropoxy)cuprio 2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.3511999999999995

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.276237572850789

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.659017235346312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6521718363523865

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
36.1559

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-3-oxopropoxy)cuprio 2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1228

> <NAME>
Copper lactate

> <CAS>
814-81-3

> <SYNONYMS>
Copper lactic acid; Cupric lactate; Lactic acid, copper(2+) salt (2:1)

> <TYPES>
Organic Compound; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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