Molecule

ID:28673

General Information
Structure
Molecular Formula
C₆H₅Cl₂NO₂S
Molecular Mass
226.0804
Exact Mass
224.94180477
Charge
0
InChI
InChI=1S/C6H5Cl2NO2S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey
QJARBNAXWFCCKX-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1Cl)S(=O)(=O)N
Isomeric Smiles
c1(c(c(ccc1)Cl)Cl)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.48782
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7869705
LogD (pH = 7.4)
1.7572895
Log P
1.7873659
Molar Refractivity
47.8255
Polarizability
19.57094
Polar Surface Area
60.16
Rotatable Bonds
1
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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