Molecule

ID:10216

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,10H2,1-2H3
InChIKey
XJAMLZUKCSRXAF-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)S(=O)(=O)C)N
Isomeric Smiles
c1c(ccc(c1)C(N)C)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.698029
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5755148
LogD (pH = 7.4)
-1.3434564
Log P
0.3558978
Molar Refractivity
52.9538
Polarizability
21.508726
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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