Molecule

ID:116666

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S
Molecular Mass
235.30212
Exact Mass
235.06669966
Charge
0
InChI
InChI=1S/C12H13NO2S/c1-3-15-12(14)11-8(2)13-7-9(11)10-5-4-6-16-10/h4-7,13H,3H2,1-2H3
InChIKey
KFQRWCOBSLPRKK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]cc1c1cccs1
Isomeric Smiles
c1(c(c[nH]c1C)c1sccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.871408
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0373495
LogD (pH = 7.4)
3.0373483
Log P
3.0373495
Molar Refractivity
64.7665
Polarizability
25.672663
Polar Surface Area
42.09
Rotatable Bonds
4
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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