Molecule

ID:14174

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15)
InChIKey
LYRXFOXCAABCMR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1cc(C)c2c(n1)cccc2
Isomeric Smiles
n1c(cc(c2c1cccc2)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.39022
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6139532
LogD (pH = 7.4)
-0.059334524
Log P
2.5559795
Molar Refractivity
64.3251
Polarizability
25.959557
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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