Molecule

ID:83279

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉Cl₄FeN₄O₄
Molecular Mass
516.99276
Exact Mass
514.95097833
Charge
0
InChI
InChI=1S/C15H19N4O4.4ClH.Fe/c1-2-12(22-7-1)13-16-14(18-3-8-20-9-4-18)17-15(23-13)19-5-10-21-11-6-19;;;;;/h1-2,7H,3-6,8-11H2;4*1H;/q+1;;;;;+3/p-4
InChIKey
UFECZEMQUROFTE-UHFFFAOYSA-J
Canonic Smiles
O1CCN(CC1)c1nc([o+]c(n1)c1ccco1)N1CCOCC1.Cl[Fe-](Cl)(Cl)Cl
Isomeric Smiles
[o+]1c(N2CCOCC2)nc(N2CCOCC2)nc1c1ccco1.[Fe-](Cl)(Cl)(Cl)Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.8037
LogD (pH = 7.4)
1.8037
Log P
1.8037
Molar Refractivity
104.8174
Polarizability
31.288689
Polar Surface Area
77.0
Rotatable Bonds
3
Lipinski's Rule of Five
false
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
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References
Bioactivity
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