Molecule

ID:36825

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃S
Molecular Mass
314.35896
Exact Mass
314.07251332
Charge
0
InChI
InChI=1S/C16H14N2O3S/c1-21-16(20)13-10-12(9-11-5-3-2-4-6-11)22-15(13)18-14(19)7-8-17/h2-6,10H,7,9H2,1H3,(H,18,19)
InChIKey
OOUWSELBXXNCQS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(cc1C(=O)OC)Cc1ccccc1
Isomeric Smiles
c1(c(NC(=O)CC#N)sc(c1)Cc1ccccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.020316
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9852693
LogD (pH = 7.4)
3.9842937
Log P
3.985282
Molar Refractivity
84.2107
Polarizability
31.391064
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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