Mrv1909 11202020152D          

  5  2  0  0  0  0            999 V2000
   -1.3225    0.7132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.6785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2602   -0.6647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -0.7132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3225    0.1419    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  3   2  -1   4  -1   5   2
M  END
> <DATABASE_ID>
DB15912

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[O-]Cl.[O-]Cl

> <INCHI_IDENTIFIER>
InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1

> <INCHI_KEY>
ZKQDCIXGCQPQNV-UHFFFAOYSA-N

> <FORMULA>
CaCl2O2

> <MOLECULAR_WEIGHT>
142.98

> <EXACT_MASS>
141.8901255

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1827776289933075e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
3.1460209162753303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dihypochlorite

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.31819389766666667

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9270968931592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.892487818932166

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
7.5792

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium hypochlorite

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calcium hypochlorite

> <SYNONYMS>
Chloride of lime; Chlorinated lime; Hipoclorito calcico; Hypochlorite de calcium; Hypochlorous acid, calcium salt

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