Molecule

ID:72047

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-14-9-4-2-8(3-5-9)10-7-15-11(6-13)12-10/h2-5,7,13H,6H2,1H3
InChIKey
AYZAEIXQNHIMCZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1csc(n1)CO
Isomeric Smiles
n1c(csc1CO)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.64569
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8132492
LogD (pH = 7.4)
1.8132594
Log P
1.8132597
Molar Refractivity
58.6367
Polarizability
24.02125
Polar Surface Area
42.35
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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