Mrv1572004191601232D          

  6  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.2982    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.0000    0.0000 O   0  0  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
   -0.4125    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   2   5  -1   6  -1
M  END
> <DATABASE_ID>
CHEM004498

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[OH-].[OH-].[Ca++].[Cr]

> <INCHI_IDENTIFIER>
InChI=1S/Ca.Cr.4H2O/h;;4*1H2/q+2;;;;;/p-2

> <INCHI_KEY>
QIAKNGJMOOKUAO-UHFFFAOYSA-L

> <FORMULA>
CaCrH6O4

> <MOLECULAR_WEIGHT>
162.118

> <EXACT_MASS>
161.929706

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium chromium dihydrate dihydroxide

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.57

> <ALOGPS_LOGS>
1.20

> <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>
1.18e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium chromium dihydrate dihydroxide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Calcium chromate

> <CAS>
13765-19-0

$$$$