Molecule

ID:41484

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c13-11(14)7-10(9-3-6-15-8-9)12-4-1-2-5-12/h1-6,8,10H,7H2,(H,13,14)
InChIKey
DUPNBMRWTIBTOA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1cccc1)c1cscc1
Isomeric Smiles
n1(C(c2cscc2)CC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
4.91026
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8678409
LogD (pH = 7.4)
0.103268
Log P
2.5564842
Molar Refractivity
57.8861
Polarizability
22.33562
Polar Surface Area
42.23
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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