Molecule

ID:41034

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO₂S
Molecular Mass
219.6885
Exact Mass
219.01207725
Charge
0
InChI
InChI=1S/C8H10ClNO2S/c1-5-4-6(2)10-8(9)7(5)13(3,11)12/h4H,1-3H3
InChIKey
HIVSOHMOBXFRDF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(n1)Cl)S(=O)(=O)C
Isomeric Smiles
c1(S(=O)(=O)C)c(nc(cc1C)C)Cl
Calculated Properties
JChem
Acid pKa
19.568073
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0648952
LogD (pH = 7.4)
1.0648954
Log P
1.0648954
Molar Refractivity
53.4035
Polarizability
20.967022
Polar Surface Area
47.03
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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