Molecule

ID:12255

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-6-4-5-8(13(3,11)12)7(2)9(6)10/h4-5H,10H2,1-3H3
InChIKey
IAWUBBZDJUPVOE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1N)C)S(=O)(=O)C
Isomeric Smiles
Nc1c(c(ccc1C)S(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
19.722963
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0111016
LogD (pH = 7.4)
1.0114665
Log P
1.0114712
Molar Refractivity
54.8444
Polarizability
20.983196
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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