Molecule

ID:57240

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-2-14-11(13)10(12-8-15)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey
SGAJVPQXVYYRGG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccccc1)N=C=S
Isomeric Smiles
C(=NC(C(=O)OCC)c1ccccc1)=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9867647
LogD (pH = 7.4)
2.9867647
Log P
2.9867647
Molar Refractivity
61.2893
Polarizability
24.170393
Polar Surface Area
38.66
Rotatable Bonds
5
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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