Mrv0541 02241220292D          

 13  4  0  0  0  0            999 V2000
    2.4334   -1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.4121    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4234    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    1.0721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5984    1.0721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4234    1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  3   8   2  11  -1  12  -1
M  END
> <DATABASE_ID>
CHEM015028

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2

> <INCHI_KEY>
SURQXAFEQWPFPV-UHFFFAOYSA-L

> <FORMULA>
FeH14O11S

> <MOLECULAR_WEIGHT>
278.015

> <EXACT_MASS>
277.960624113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80529087763678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <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 heptahydrate sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iron(II) sulfate heptahydrate

> <CAS>
7782-63-0

> <SYNONYMS>
Iron (II) sulfate, heptahydrate; Iron vitriol

$$$$