Mrv1572004191603342D          

 14 12  0  0  0  0            999 V2000
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    0.9112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 Ce  0  1  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
M  CHG  4   9  -1  11  -1  13  -1  14   3
M  END
> <DATABASE_ID>
CHEM012543

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ce+3].OCC(CC([O-])=O)(C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Ce/c7-2-6(4(10)11,5(12)13)1-3(8)9;/h7H,1-2H2,(H,8,9)(H,10,11)(H,12,13);/q;+3/p-3

> <INCHI_KEY>
KKEGZXIHRFPTGI-UHFFFAOYSA-K

> <FORMULA>
C6H5CeO7

> <MOLECULAR_WEIGHT>
329.215

> <EXACT_MASS>
328.90897

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.273065573344534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cerium(3+) ion 1-(hydroxymethyl)ethane-1,1,2-tricarboxylate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.3885609446666667

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.854495278220222

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3754865907227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9661547176972283

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.6157

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerium(3+) ion 1-(hydroxymethyl)ethane-1,1,2-tricarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rare earth salt of a carboxylic acid (generic)

> <CAS>
512-24-3

$$$$