Mrv0541 02241204332D          

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  3   1   2   2  -1   6  -1
M  END
> <DATABASE_ID>
T3D1116

> <DATABASE_NAME>
t3db

> <SMILES>
[Ba++].[O-]C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4.Ba/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2

> <INCHI_KEY>
GXUARMXARIJAFV-UHFFFAOYSA-L

> <FORMULA>
C2BaO4

> <MOLECULAR_WEIGHT>
225.346

> <EXACT_MASS>
225.884899761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.457559032501395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion oxalate

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110222978861222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion oxalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1116

> <NAME>
Barium oxalate

> <CAS>
516-02-9

> <SYNONYMS>
Barium oxalic acid; Ethanedioic acid, barium salt (1:1)

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

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