Mrv0541 02241219092D          

  9  7  0  0  0  0            999 V2000
    0.6327    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    2.0846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.0846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8343   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.0102    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  3   6  -1   7  -1   9   2
M  END
> <DATABASE_ID>
CHEM005755

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;

> <INCHI_KEY>
PMVSDNDAUGGCCE-TYYBGVCCSA-L

> <FORMULA>
C4H2FeO4

> <MOLECULAR_WEIGHT>
169.901

> <EXACT_MASS>
169.930250685

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.6465250880558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion (2E)-but-2-enedioate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545732417201611

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
46.2812

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion fumarate

> <JCHEM_VEBER_RULE>
0

> <NAME>
FERROUS FUMARATE

> <CAS>
141-01-5

> <SYNONYMS>
Iron(II) fumarate

$$$$