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>
FDB014741
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB014741
> <GENERIC_NAME>
Iron vitriol
$$$$