Molecule

ID:70705

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChIKey
GMLAMRMKROYXNZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1S(=O)(=O)C(C)C
Isomeric Smiles
c1(c(cccc1)S(=O)(=O)C(C)C)N
Calculated Properties
JChem
Acid pKa
17.757538
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0623713
LogD (pH = 7.4)
1.0623896
Log P
1.0623899
Molar Refractivity
53.7634
Polarizability
21.134281
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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