Molecule

ID:117352

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-9-13-11(8-16-9)7-15-12-4-2-10(6-14)3-5-12/h2-6,8H,7H2,1H3
InChIKey
LHPYGOIPPJVZPX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCc1csc(n1)C
Isomeric Smiles
n1c(csc1C)COc1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1153433
LogD (pH = 7.4)
2.1158726
Log P
2.1158793
Molar Refractivity
62.8447
Polarizability
23.87841
Polar Surface Area
39.19
Rotatable Bonds
4
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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