Molecule

ID:84693

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-2-16-12(15)10(8-13)11(17)14-9-6-4-3-5-7-9/h3-7,14,17H,2H2,1H3
InChIKey
AOZYOXJUXRMICF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C(/Nc1ccccc1)\S)/C#N
Isomeric Smiles
N(c1ccccc1)/C(=C(/C(=O)OCC)\C#N)/S
Calculated Properties
JChem
Acid pKa
6.493045
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6772192
LogD (pH = 7.4)
1.9574744
Log P
2.7163267
Molar Refractivity
79.2364
Polarizability
25.963968
Polar Surface Area
62.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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