Molecule

ID:108973

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₀Cl₂FeN₆O₈
Molecular Mass
837.4419
Exact Mass
836.08515481
Charge
0
InChI
InChI=1S/3C13H10N2.2ClHO4.Fe/c3*1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;2*2-1(3,4)5;/h3*2-8H,1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKey
YPKANHHSFAEKSD-UHFFFAOYSA-L
Canonic Smiles
[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.Cc1cc2cccnc2c2c1cccn2.Cc1cc2cccnc2c2c1cccn2.Cc1cc2cccnc2c2c1cccn2.[Fe+2]
Isomeric Smiles
[Fe+2].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.Cc1cc2c(nccc2)c2c1cccn2.Cc1cc2c(nccc2)c2c1cccn2.Cc1cc2c(nccc2)c2c1cccn2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6950147
LogD (pH = 7.4)
2.800432
Log P
2.8019764
Molar Refractivity
58.9418
Polarizability
25.53318
Polar Surface Area
25.78
Rotatable Bonds
0
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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