Molecule

ID:85616

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₃O₂S
Molecular Mass
259.5374
Exact Mass
257.90758344
Charge
0
InChI
InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3
InChIKey
DFBKCDYLPLBSJP-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1S(=O)(=O)Cl)C
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1Cl)Cl)C)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
22.099823
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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