Molecule

ID:58006

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-13(2)9-11(8-12)16(14,15)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+
InChIKey
WGGILLZYBNAKKM-PKNBQFBNSA-N
Canonic Smiles
CN(/C=C(/S(=O)(=O)c1ccccc1)\C#N)C
Isomeric Smiles
S(=O)(=O)(/C(=C/N(C)C)/C#N)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0853399
LogD (pH = 7.4)
1.08534
Log P
1.08534
Molar Refractivity
63.4939
Polarizability
24.419193
Polar Surface Area
61.17
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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