Mrv0541 02241221392D          

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0036    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4325    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2858   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   1   2   4  -1   7  -1
M  END
> <DATABASE_ID>
FDB018481

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2

> <INCHI_KEY>
BCZXFFBUYPCTSJ-UHFFFAOYSA-L

> <FORMULA>
C6H10CaO4

> <MOLECULAR_WEIGHT>
186.219

> <EXACT_MASS>
186.020499963

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.838558432519619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dipropanoate

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.1077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dipropionate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018481

> <GENERIC_NAME>
Calcium propionate

$$$$