Mrv0541 02241205062D          

  9  8  0  0  0  0            999 V2000
   -2.3228   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.4929    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1204

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Cu/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
OPQARKPSCNTWTJ-UHFFFAOYSA-L

> <FORMULA>
C4H6CuO4

> <MOLECULAR_WEIGHT>
181.634

> <EXACT_MASS>
180.956209759

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.21720147872462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)cuprio acetate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.8634

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cupric acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1204

> <NAME>
Copper(II) acetate

> <CAS>
142-71-2

> <SYNONYMS>
Copper acetate; Copper diacetate; Copper(2+) acetate; Copper(2+) diacetate; Copper(II) acetate monohydrate; Copper(II) acetic acid; Cupric acetate; Cupric diacetate

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

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