Molecule

ID:83280

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉Cl₄FeN₄O₃S
Molecular Mass
533.05836
Exact Mass
530.92813471
Charge
0
InChI
InChI=1S/C15H19N4O3S.4ClH.Fe/c1-2-12(23-11-1)13-16-14(18-3-7-20-8-4-18)17-15(22-13)19-5-9-21-10-6-19;;;;;/h1-2,11H,3-10H2;4*1H;/q+1;;;;;+3/p-4
InChIKey
SZQRCEULTVHGJH-UHFFFAOYSA-J
Canonic Smiles
O1CCN(CC1)c1nc([o+]c(n1)c1cccs1)N1CCOCC1.Cl[Fe-](Cl)(Cl)Cl
Isomeric Smiles
[o+]1c(N2CCOCC2)nc(N2CCOCC2)nc1c1cccs1.[Fe-](Cl)(Cl)(Cl)Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.2707
LogD (pH = 7.4)
2.2707
Log P
2.2707
Molar Refractivity
109.3164
Polarizability
33.080425
Polar Surface Area
63.86
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
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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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