Mrv1572004191602452D          

 15  9  0  0  0  0            999 V2000
   -0.9625    1.1908    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.5125   -0.2382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1432    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.4763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6875   -0.2382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.2382    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -0.4287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6375    0.2858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8125    0.2858    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.7932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.5076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5076    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   5  -1   6  -1   9  -1  10  -1  13  -1
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
CHEM009638

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ca++].[Ca++].[Ca++].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3Ca.3O3Si/c;;;3*1-4(2)3/q3*+2;3*-2

> <INCHI_KEY>
XNZJLPFHUGWONK-UHFFFAOYSA-N

> <FORMULA>
Ca3O9Si3

> <MOLECULAR_WEIGHT>
348.48

> <EXACT_MASS>
347.7727839

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
4.217826221245687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium tris(oxosilanebis(olate))

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-1.3787999999999996

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6989700043360183

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
4.3287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium tris(oxosilanebis(olate))

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tricalcium silicate

> <CAS>
12168-85-3

$$$$