Molecule

ID:4354

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆FeN₂O₄
Molecular Mass
416.20774
Exact Mass
416.0459445
Charge
0
InChI
InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,22-23H,(H,26,27);/b15-12-,16-13-;
InChIKey
GEFMEPPVIDULAZ-UUZLJJPRSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N/C=C\1/C=CC=CC1=O)N/C=C\1/C=CC=CC1=O.[Fe]
Isomeric Smiles
[Fe].OC(=O)c1cc(N/C=C\2/C=CC=CC2=O)c(N/C=C\2/C=CC=CC2=O)cc1
Calculated Properties
JChem
Acid pKa
5.3270464
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.1270542
LogD (pH = 7.4)
0.46123433
Log P
2.5229235
Molar Refractivity
110.805
Polarizability
37.95011
Polar Surface Area
95.5
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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