Molecule

ID:79267

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S
Molecular Mass
276.31098
Exact Mass
276.05686325
Charge
0
InChI
InChI=1S/C13H12N2O3S/c1-18-13(17)10(8-14)12(19-2)15-11(16)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
InChIKey
JNZIAXMTPLKMQF-UHFFFAOYSA-N
Canonic Smiles
CS/C(=C(\C(=O)OC)/C#N)/NC(=O)c1ccccc1
Isomeric Smiles
N(/C(=C(/C(=O)OC)\C#N)/SC)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.997854
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.348066
LogD (pH = 7.4)
2.3480651
Log P
2.348066
Molar Refractivity
82.9201
Polarizability
27.692005
Polar Surface Area
79.19
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
No Data Available
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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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