Molecule

ID:26717

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂OS
Molecular Mass
252.3757
Exact Mass
252.12963427
Charge
0
InChI
InChI=1S/C13H20N2OS/c1-3-10-8(2)17-12(14)11(10)13(16)15-9-6-4-5-7-9/h9H,3-7,14H2,1-2H3,(H,15,16)
InChIKey
DFBMCWLAYFFLSC-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)sc(c1C(=O)NC1CCCC1)N
Isomeric Smiles
c1(c(sc(c1CC)C)N)C(=O)NC1CCCC1
Calculated Properties
JChem
Acid pKa
15.99326
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.7736247
LogD (pH = 7.4)
3.7736268
Log P
3.7736268
Molar Refractivity
72.1109
Polarizability
26.807674
Polar Surface Area
55.12
Rotatable Bonds
3
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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