6116
  Mrv0541 02231214332D          

  9  6  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0788    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5077    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
FDB015443

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
VSGNNIFQASZAOI-UHFFFAOYSA-L

> <FORMULA>
C4H6CaO4

> <MOLECULAR_WEIGHT>
158.166

> <EXACT_MASS>
157.989199835

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.956147569023997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium diacetate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.4808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium diacetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015443

> <GENERIC_NAME>
Calcium acetate

$$$$