Molecule

ID:14181

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c15-8-10-9-4-1-2-5-11(9)20-14(10)16-12(17)6-3-7-13(18)19/h1-7H2,(H,16,17)(H,18,19)
InChIKey
DNSUIRTWONTYEZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCC2
Isomeric Smiles
c12c(c(sc1CCCC2)NC(=O)CCCC(=O)O)C#N
Calculated Properties
JChem
Acid pKa
3.8594694
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2228283
LogD (pH = 7.4)
-0.36676565
Log P
2.8676152
Molar Refractivity
75.8229
Polarizability
28.314386
Polar Surface Area
90.19
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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