Molecule

ID:82673

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₄N₄OS
Molecular Mass
410.10582
Exact Mass
407.91729262
Charge
0
InChI
InChI=1S/C13H8Cl4N4OS/c14-8-2-1-3-9(15)7(8)5-23-13-20-19-10(22-13)4-21-6-18-11(16)12(21)17/h1-3,6H,4-5H2
InChIKey
OFMMZLGSPFVAGR-UHFFFAOYSA-N
Canonic Smiles
Clc1n(cnc1Cl)Cc1nnc(o1)SCc1c(Cl)cccc1Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCc1c(cccc1Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.1406474
LogD (pH = 7.4)
4.142042
Log P
4.14206
Molar Refractivity
95.9503
Polarizability
36.004517
Polar Surface Area
56.74
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
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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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