Molecule

ID:112250

General Information
Structure
MolImage
Molecular Formula
C₁₂H₄₈Fe₂N₁₂O₁₂S₃
Molecular Mass
760.46772
Exact Mass
760.13755304
Charge
0
InChI
InChI=1S/6C2H8N2.2Fe.3H2O4S/c6*3-1-2-4;;;3*1-5(2,3)4/h6*1-4H2;;;3*(H2,1,2,3,4)/q;;;;;;2*+3;;;/p-6
InChIKey
VXCQKPYJBNCKLI-UHFFFAOYSA-H
Canonic Smiles
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].NCCN.NCCN.NCCN.NCCN.NCCN.NCCN.[Fe+3].[Fe+3]
Isomeric Smiles
[Fe+3].[Fe+3].NCCN.NCCN.NCCN.NCCN.NCCN.NCCN.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.034349
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-5.569452
LogD (pH = 7.4)
-5.594027
Log P
-0.841552
Molar Refractivity
11.5274
Polarizability
6.037845
Polar Surface Area
80.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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