Molecule

ID:36852

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃S
Molecular Mass
314.35896
Exact Mass
314.07251332
Charge
0
InChI
InChI=1S/C16H14N2O3S/c1-10-3-5-11(6-4-10)12-9-22-15(14(12)16(20)21-2)18-13(19)7-8-17/h3-6,9H,7H2,1-2H3,(H,18,19)
InChIKey
ZEJNUFNLUMEPPM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccc(cc1)C
Isomeric Smiles
c1(c(NC(=O)CC#N)scc1c1ccc(C)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.927447
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9216797
LogD (pH = 7.4)
3.920472
Log P
3.9216952
Molar Refractivity
84.7128
Polarizability
32.70721
Polar Surface Area
79.19
Rotatable Bonds
5
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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