Mrv0541 02241219572D          

  6  4  0  0  0  0            999 V2000
    1.2371   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2371    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0621    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  3   4  -1   5  -1   6   2
M  END
> <DATABASE_ID>
CHEM004964

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2

> <INCHI_KEY>
FUFJGUQYACFECW-UHFFFAOYSA-L

> <FORMULA>
CaHO4P

> <MOLECULAR_WEIGHT>
136.057

> <EXACT_MASS>
135.923836187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.235287366885043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium hydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
83.42

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM PHOSPHATE, DIBASIC

> <CAS>
7757-93-9

> <SYNONYMS>
Calcium hydrogenphosphate; Calcium phosphate (1:1); Phosphoric acid, calcium salt (1:1)

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