Molecule

ID:18484

General Information
Structure
Molecular Formula
C₈H₈ClNO₃S
Molecular Mass
233.67202
Exact Mass
232.9913418
Charge
0
InChI
InChI=1S/C8H8ClNO3S/c1-6(11)10-7-3-2-4-8(5-7)14(9,12)13/h2-5H,1H3,(H,10,11)
InChIKey
BSNCGXHXSOEIEZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(NC(=O)C)ccc1)Cl
Calculated Properties
JChem
Acid pKa
13.77192
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1572592
LogD (pH = 7.4)
1.157259
Log P
1.1572592
Molar Refractivity
55.1152
Polarizability
21.344194
Polar Surface Area
63.24
Rotatable Bonds
2
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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