Molecule

ID:40922

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂S
Molecular Mass
207.24896
Exact Mass
207.03539953
Charge
0
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)8(7-11)6-9-4-3-5-14-9/h3-6H,2H2,1H3/b8-6+
InChIKey
RULXBTAXOUSEDI-SOFGYWHQSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1cccs1)/C#N
Isomeric Smiles
s1c(ccc1)/C=C(/C(=O)OCC)\C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5968616
LogD (pH = 7.4)
2.5968616
Log P
2.5968616
Molar Refractivity
54.5211
Polarizability
20.503496
Polar Surface Area
50.09
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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