Molecule

ID:59998

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-8-3-2-4-9(5-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
DLMICSWBTHJZTQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1cccc(c1)C
Isomeric Smiles
n1c(scc1CC(=O)O)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
4.6603265
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.29172
LogD (pH = 7.4)
0.51467544
Log P
3.1938288
Molar Refractivity
72.3448
Polarizability
24.337618
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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