Mrv0541 08261423172D          

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1196   -1.6500    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2   2   3  -2   4   4
M  END
> <DATABASE_ID>
T3D1091

> <DATABASE_NAME>
t3db

> <SMILES>
[O--].[Al+3].[Ti+4].[Ba++]

> <INCHI_IDENTIFIER>
InChI=1S/Al.Ba.O.Ti/q+3;+2;-2;+4

> <INCHI_KEY>
LTRINLFGMOIOAG-UHFFFAOYSA-N

> <FORMULA>
AlBaOTi

> <MOLECULAR_WEIGHT>
228.171

> <EXACT_MASS>
228.82580133

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
titanium(4+) ion aluminium(3+) ion barium(2+) ion oxidandiide

> <JCHEM_LOGP>
1.4499999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
4.49

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
titanium(4+) ion aluminium(3+) ion barium(2+) ion oxidandiide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1091

> <NAME>
Aluminium barium titanium oxide

> <CAS>
52869-91-7

> <SYNONYMS>
Aluminum barium titanate; Aluminum barium titanium oxide; Barium aluminum titanate

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

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