Molecule

ID:82545

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆Cl₂N₂O₂S₂
Molecular Mass
357.23494
Exact Mass
355.9247748
Charge
0
InChI
InChI=1S/C13H6Cl2N2O2S2/c14-8-3-1-7(2-4-8)13-16-9(6-20-13)11-5-10(17(18)19)12(15)21-11/h1-6H
InChIKey
JSSQHQCOVDQAPH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1scc(n1)c1sc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(sc(c1)c1csc(n1)c1ccc(cc1)Cl)Cl)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.781076
LogD (pH = 7.4)
5.7811017
Log P
5.781102
Molar Refractivity
94.1163
Polarizability
33.784363
Polar Surface Area
58.71
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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