Molecule

ID:76112

General Information
Structure
Molecular Formula
C₁₂H₇Cl₃O₃S
Molecular Mass
337.60618
Exact Mass
335.91814812
Charge
0
InChI
InChI=1S/C12H7Cl3O3S/c13-11-5-4-9(7-12(11)14)18-8-2-1-3-10(6-8)19(15,16)17/h1-7H
InChIKey
GJIYPOUFLVRLMO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)Oc1cccc(c1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cccc(c1)Oc1cc(c(cc1)Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.6279254
LogD (pH = 7.4)
4.6279254
Log P
4.6279254
Molar Refractivity
76.1026
Polarizability
30.5769
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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