Molecule

ID:14171

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂S
Molecular Mass
251.34458
Exact Mass
251.09799979
Charge
0
InChI
InChI=1S/C13H17NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3,(H,15,16)
InChIKey
WCYRKNHNKLUIHW-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)C1SCC(N1)C(=O)O)C
Isomeric Smiles
C1(c2ccc(cc2)C(C)C)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.804381
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.67179537
LogD (pH = 7.4)
0.11623777
Log P
0.6824254
Molar Refractivity
69.4622
Polarizability
27.511297
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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