Molecule

ID:76136

General Information
Structure
Molecular Formula
C₁₂H₇Cl₃O₂S
Molecular Mass
321.60678
Exact Mass
319.9232335
Charge
0
InChI
InChI=1S/C12H7Cl3O2S/c13-10-4-9(5-11(14)7-10)8-2-1-3-12(6-8)18(15,16)17/h1-7H
InChIKey
XJTPQWBMYWHCOC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1)c1cccc(c1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)c1cc(cc(c1)Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.7748637
LogD (pH = 7.4)
4.7748637
Log P
4.7748637
Molar Refractivity
74.998
Polarizability
31.056673
Polar Surface Area
34.14
Rotatable Bonds
2
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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