Mrv0541 08251413512D          

  5  3  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   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
    2.7696    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
M  CHG  1   5   2
M  END
> <DATABASE_ID>
T3D1092

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.Ba/c1-2(3)4;/h1H3,(H,3,4);/q;+2

> <INCHI_KEY>
PBLJVGNQHKCFHD-UHFFFAOYSA-N

> <FORMULA>
C2H4BaO2

> <MOLECULAR_WEIGHT>
197.378

> <EXACT_MASS>
197.925273485

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.3349635466583765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion acetic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.643699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion acetic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1092

> <NAME>
Barium acetate

> <CAS>
543-80-6

> <SYNONYMS>
Barium acetic acid; Barium di(acetate); Barium diacetate; Caswell No. 003; Caswell No. 068A

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

$$$$