Molecule

ID:116291

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂OS
Molecular Mass
284.37604
Exact Mass
284.09833414
Charge
0
InChI
InChI=1S/C16H16N2OS/c1-2-19-13-9-6-10-14-15(13)18-16(20-14)17-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18)
InChIKey
XPDWETRSXBSZEE-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1nc(s2)NCc1ccccc1
Isomeric Smiles
n1c(sc2c1c(OCC)ccc2)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.069228
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1935563
LogD (pH = 7.4)
4.194103
Log P
4.19411
Molar Refractivity
82.6202
Polarizability
32.557667
Polar Surface Area
34.15
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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