Molecule

ID:116294

General Information
Structure
Molecular Formula
C₁₆H₁₆N₂OS
Molecular Mass
284.37604
Exact Mass
284.09833414
Charge
0
InChI
InChI=1S/C16H16N2OS/c1-2-19-13-8-9-14-15(10-13)20-16(18-14)17-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,17,18)
InChIKey
WGWKHFGRLSGXBF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)sc(n2)NCc1ccccc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OCC)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.587726
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1891284
LogD (pH = 7.4)
4.1940465
Log P
4.19411
Molar Refractivity
82.6202
Polarizability
32.551067
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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