Mrv0541 02241218562D          

 13 12  0  0  0  0            999 V2000
   -1.6081   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -0.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.2041    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1  13   2
M  END
> <DATABASE_ID>
CHEM031618

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe++].OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6.Fe/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+2

> <INCHI_KEY>
AJQVDIKNFUCFFB-UHFFFAOYSA-N

> <FORMULA>
C6H8FeO6

> <MOLECULAR_WEIGHT>
231.969

> <EXACT_MASS>
231.967030121

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.03618939131739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-1.9135588756666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.197701448341187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917442787388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion C-level

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferrous ascorbate

> <CAS>
24808-52-4

$$$$