Mrv1572004221603002D          

  5  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
CHEM016240

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[Cl-].[Cl-].[Ba++]

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2

> <INCHI_KEY>
PWHCIQQGOQTFAE-UHFFFAOYSA-L

> <FORMULA>
BaCl2H4O2

> <MOLECULAR_WEIGHT>
244.26

> <EXACT_MASS>
243.864082

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion dihydrate dichloride

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.2

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion dihydrate dichloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Barium chloride dihydrate

> <CAS>
10326-27-9

$$$$