Mrv1572004251606232D          

  9  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    3.5946    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.7768    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    5.9518    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  8   1   3   2   2   3   2   4   3   5  -2   6  -2   7  -2   8  -2
M  CHG  1   9  -2
M  END
> <DATABASE_ID>
CHEM009600

> <DATABASE_NAME>
chemdb

> <SMILES>
[O--].[O--].[O--].[O--].[O--].[Al+3].[Ca++].[Ca++].[Fe+3]

> <INCHI_IDENTIFIER>
InChI=1S/Al.2Ca.Fe.5O/q+3;2*+2;+3;5*-2

> <INCHI_KEY>
AGWMJKGGLUJAPB-UHFFFAOYSA-N

> <FORMULA>
AlCa2FeO5

> <MOLECULAR_WEIGHT>
242.978

> <EXACT_MASS>
242.816229

> <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>
aluminium(3+) ion iron(3+) ion dicalcium pentaoxidandiide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.4499999999999997

> <ALOGPS_LOGS>
-0.90

> <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

> <ALOGPS_SOLUBILITY>
4.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion iron(3+) ion dicalcium pentaoxidandiide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Aluminum calcium iron oxide (AlCa2FeO5)

> <CAS>
12068-35-8

$$$$