Molecule

ID:87005

General Information
Structure
Molecular Formula
C₇H₅Cl₃O₂S
Molecular Mass
259.5374
Exact Mass
257.90758344
Charge
0
InChI
InChI=1S/C7H5Cl3O2S/c1-4-2-5(8)3-6(9)7(4)13(10,11)12/h2-3H,1H3
InChIKey
LHMUXGRPLOUXAY-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c(c(c1)Cl)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1C)Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6410596
LogD (pH = 7.4)
3.6410596
Log P
3.6410596
Molar Refractivity
54.903
Polarizability
22.104095
Polar Surface Area
34.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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