Molecule

ID:22057

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₂S
Molecular Mass
205.66192
Exact Mass
204.99642718
Charge
0
InChI
InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKey
VBEZMRJLMPYKBT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)S(=O)(=O)C
Isomeric Smiles
c1c(c(cc(c1)N)Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.67832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.58864945
LogD (pH = 7.4)
0.58867276
Log P
0.58867306
Molar Refractivity
49.5668
Polarizability
19.409386
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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