Molecule

ID:29762

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H2,10,11,12)
InChIKey
WVOWEROKBOQYLJ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)S(=O)(=O)N)C
Isomeric Smiles
c1(ccc(cc1)C(C)C)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.419155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8242811
LogD (pH = 7.4)
1.8239177
Log P
1.8242857
Molar Refractivity
52.4067
Polarizability
21.05037
Polar Surface Area
60.16
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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