Mrv1572004191601332D          

 13 10  0  0  0  0            999 V2000
    1.2964   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.3062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3607    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.3572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.3062    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  CHG  3   6  -1  12  -1  13   2
M  END
> <DATABASE_ID>
CHEM004954

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

> <INCHI_KEY>
MKJXYGKVIBWPFZ-UHFFFAOYSA-L

> <FORMULA>
C6H10CaO6

> <MOLECULAR_WEIGHT>
218.218

> <EXACT_MASS>
218.0103289

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6471030931770345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(2-hydroxypropanoate)

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.676900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dilactate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM LACTATE

> <CAS>
814-80-2

> <SYNONYMS>
calcium bis(2-hydroxypropanoate)

$$$$