Mrv0541 09031416272D          

 19 18  0  0  0  0            999 V2000
    1.9866    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    2.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.4749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.7009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.2723    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  3   9  -1  18  -1  19   2
M  END
> <DATABASE_ID>
T3D1187

> <DATABASE_NAME>
t3db

> <SMILES>
[Cu++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O2.Cu/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
YEOCHZFPBYUXMC-UHFFFAOYSA-L

> <FORMULA>
C14H10CuO4

> <MOLECULAR_WEIGHT>
305.773

> <EXACT_MASS>
304.987509887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
11.523787293018453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
copper(2+) ion dibenzoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.1513

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion dibenzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1187

> <NAME>
Copper benzoate

> <CAS>
533-01-7

> <SYNONYMS>
Acide benzoique; Aromatic carboxylic acid; Benzenecarboxylic acid; Benzeneformic acid; Benzenemethanoic acid; Benzoesaeure; Benzoic acid, copper(2+) salt; Copper benzoic acid; Copper dibenzoate; Copper(II) benzoate; Cupric benzoate; Dracylic acid; e210; Phenylcarboxylic acid; Phenylformic acid

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

$$$$