Mrv1572004191604412D          

  7  4  0  0  0  0            999 V2000
    0.0000    1.3750    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
CHEM015814

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/Fe.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2

> <INCHI_KEY>
XBDUTCVQJHJTQZ-UHFFFAOYSA-L

> <FORMULA>
FeH2O5S

> <MOLECULAR_WEIGHT>
169.92

> <EXACT_MASS>
169.89723

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion hydrate sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion hydrate sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferrous sulfate hydrate, unspecified (FeSO4.xH2O)

> <CAS>
13463-43-9

> <SYNONYMS>
Ferrous sulfate monohydrate

$$$$