Molecule

ID:56238

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-3-17-12(16)11-10(2)14-13(18-11)15-8-6-4-5-7-9-15/h3-9H2,1-2H3
InChIKey
VBJXCGICGLHAKM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)N1CCCCCC1
Isomeric Smiles
n1c(N2CCCCCC2)sc(c1C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3433542
LogD (pH = 7.4)
3.3433616
Log P
3.3433619
Molar Refractivity
73.0608
Polarizability
27.635447
Polar Surface Area
42.43
Rotatable Bonds
4
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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