Mrv0541 02241208442D          

 16 10  0  0  0  0            999 V2000
   -0.7875   -1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -0.5540    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.9039    0.2624    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -0.9623    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5537   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  3   4   2   5  -1  11  -1
M  END
> <DATABASE_ID>
CHEM028681

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O3.Fe.3H2O/c2*1-2(4)3(5)6;;;;/h2*2,4H,1H3,(H,5,6);;3*1H2/q;;+2;;;/p-2

> <INCHI_KEY>
VPKDTEBBNJPGBH-UHFFFAOYSA-L

> <FORMULA>
C6H16FeO9

> <MOLECULAR_WEIGHT>
288.031

> <EXACT_MASS>
288.014374243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.649147146979996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion bis(2-hydroxypropanoate) trihydrate

> <JCHEM_LOGP>
-0.47182951800000017

> <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

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion trihydrate dilactate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iron(II) lactate trihydrate

$$$$