Molecule

ID:116174

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS₂
Molecular Mass
280.40894
Exact Mass
280.07040514
Charge
0
InChI
InChI=1S/C13H16N2OS2/c1-17-10-5-2-6-11-12(10)15-13(18-11)14-8-9-4-3-7-16-9/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15)
InChIKey
GARSCHCUURIINY-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc2c1nc(s2)NCC1CCCO1
Isomeric Smiles
n1c(sc2c1c(SC)ccc2)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
14.627687
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3163185
LogD (pH = 7.4)
3.3172936
Log P
3.317306
Molar Refractivity
77.8094
Polarizability
30.80907
Polar Surface Area
34.15
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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