Molecule

ID:106061

General Information
Structure
MolImage
Molecular Formula
C₃₂H₂₈ClFeN₄O₄
Molecular Mass
623.88712
Exact Mass
623.11484558
Charge
0
InChI
InChI=1S/C32H30N4O4.ClH.Fe/c1-7-19-15(3)23-11-24-17(5)21(9-31(37)38)29(35-24)14-30-22(10-32(39)40)18(6)26(36-30)13-28-20(8-2)16(4)25(34-28)12-27(19)33-23;;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H4,33,34,35,36,37,38,39,40);1H;/q;;+3/p-3
InChIKey
MANKGYBLWAMRLW-UHFFFAOYSA-K
Canonic Smiles
C=CC1=C(C)C2=NC1=Cc1n3c(c(c1C)C=C)C=C1N=C(C=c4n(c(=C2)c(C)c4CC(=O)O)[Fe]3Cl)C(=C1C)CC(=O)O
Isomeric Smiles
CC1=C(CC(=O)O)C2=NC1=Cc1c(C=C)c(C)c3C=C4N=C(C=c5n([Fe](Cl)n13)c(=C2)c(CC(=O)O)c5C)C(=C4C=C)C
Calculated Properties
JChem
Acid pKa
3.8456457
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
5.5670414
LogD (pH = 7.4)
2.097518
Log P
7.987405
Molar Refractivity
161.9669
Polarizability
67.71276
Polar Surface Area
110.24
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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