Molecule

ID:113212

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂S
Molecular Mass
223.29142
Exact Mass
223.06669966
Charge
0
InChI
InChI=1S/C11H13NO2S/c1-9-4-5-11(8-10(9)2)15(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3
InChIKey
SWOYAUHKJYFBEH-UHFFFAOYSA-N
Canonic Smiles
N#CCCS(=O)(=O)c1ccc(c(c1)C)C
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)C)C)CCC#N
Calculated Properties
JChem
Acid pKa
18.018969
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7655313
LogD (pH = 7.4)
1.7655313
Log P
1.7655313
Molar Refractivity
59.8243
Polarizability
23.367313
Polar Surface Area
57.93
Rotatable Bonds
3
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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