Molecule

ID:77235

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-8-13-11(7-16-8)9-4-3-5-10(6-9)12(14)15-2/h3-7H,1-2H3
InChIKey
MLILPQRJIOVKFH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)c1csc(n1)C
Isomeric Smiles
n1c(scc1c1cc(ccc1)C(=O)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7911887
LogD (pH = 7.4)
2.79165
Log P
2.791656
Molar Refractivity
62.4966
Polarizability
25.224415
Polar Surface Area
39.19
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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