Mrv1652309042000362D
1 0 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
M CHG 1 1 3
M END
> <DATABASE_ID>
NP0044489
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Fe+3]
> <INCHI_IDENTIFIER>
InChI=1S/Fe/q+3
> <INCHI_KEY>
VTLYFUHAOXGGBS-UHFFFAOYSA-N
> <FORMULA>
Fe
> <MOLECULAR_WEIGHT>
55.845
> <EXACT_MASS>
55.934942133
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
iron(3+) ion
> <JCHEM_LOGP>
-0.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
5.46
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
0.0
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion
> <JCHEM_VEBER_RULE>
1
$$$$