Molecule

ID:17039

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-8-13-12(9-5-3-2-4-6-9)10(16-8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKey
KNTHNSIRLQYLHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1c1ccccc1)C
Isomeric Smiles
c1(c(sc(n1)C)CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.7628455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7441508
LogD (pH = 7.4)
-0.03158212
Log P
2.5583668
Molar Refractivity
61.563
Polarizability
24.997864
Polar Surface Area
50.19
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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