Mrv0541 02241205042D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1111

> <DATABASE_NAME>
t3db

> <SMILES>
ClO[Ba]OCl

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

> <INCHI_KEY>
HPEWZLCIOKVLBZ-UHFFFAOYSA-N

> <FORMULA>
BaCl2O2

> <MOLECULAR_WEIGHT>
240.232

> <EXACT_MASS>
239.832775931

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.455094536860505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(chlorooxy)bario hypochlorite

> <JCHEM_LOGP>
1.6113999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.227142431141214

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
14.973

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(chlorooxy)bario hypochlorite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1111

> <NAME>
Barium hypochlorite

> <CAS>
13477-10-6

> <SYNONYMS>
Hypochlorous acid, barium salt

> <TYPES>
Inorganic Compound; Barium Compound; Industrial/Workplace Toxin; Synthetic Compound

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