Molecule

ID:14336

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₂S
Molecular Mass
237.318
Exact Mass
237.08234973
Charge
0
InChI
InChI=1S/C12H15NO2S/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)
InChIKey
OTYQAMRZSHKIGF-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)C1SCC(N1)C(=O)O
Isomeric Smiles
C1(c2ccc(cc2)CC)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9150674
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.41637582
LogD (pH = 7.4)
-0.12216958
Log P
0.42552948
Molar Refractivity
64.9136
Polarizability
25.671465
Polar Surface Area
49.33
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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