Molecule

ID:36849

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃S
Molecular Mass
314.35896
Exact Mass
314.07251332
Charge
0
InChI
InChI=1S/C16H14N2O3S/c1-2-21-16(20)14-12(11-6-4-3-5-7-11)10-22-15(14)18-13(19)8-9-17/h3-7,10H,2,8H2,1H3,(H,18,19)
InChIKey
XYWJGZHMMUCEPX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(scc1c1ccccc1)NC(=O)CC#N
Isomeric Smiles
c1(c(csc1NC(=O)CC#N)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.479119
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7646275
LogD (pH = 7.4)
3.7303772
Log P
3.7650816
Molar Refractivity
84.4202
Polarizability
32.78479
Polar Surface Area
79.19
Rotatable Bonds
6
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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