Mrv0541 02241204072D          

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -1.6500    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1  -2   2   2   3   4   4   2
M  END
> <DATABASE_ID>
T3D1098

> <DATABASE_NAME>
t3db

> <SMILES>
[O--].[Ca++].[Ti+4].[Ba++]

> <INCHI_IDENTIFIER>
InChI=1S/Ba.Ca.O.Ti/q2*+2;-2;+4

> <INCHI_KEY>
JXDXDSKXFRTAPA-UHFFFAOYSA-N

> <FORMULA>
BaCaOTi

> <MOLECULAR_WEIGHT>
241.271

> <EXACT_MASS>
241.810694103

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
0.9475908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
titanium(4+) ion barium(2+) ion calcium oxidandiide

> <JCHEM_LOGP>
-0.6519999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
13.1149

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
titanium(4+) ion barium(2+) ion calcium oxidandiide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1098

> <NAME>
Barium calcium titanium oxide

> <CAS>
52869-93-9

> <SYNONYMS>
Barium calcium titanate; Calcium barium titanate

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

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