Molecule

ID:61381

General Information
Structure
Molecular Formula
C₁₆H₁₆N₂OS
Molecular Mass
284.37604
Exact Mass
284.09833414
Charge
0
InChI
InChI=1S/C16H16N2OS/c1-12-6-2-5-9-15(12)19-10-11-20-16-17-13-7-3-4-8-14(13)18-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKey
AAPVCQWLJSSUGW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1OCCSc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCCOc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
10.458623
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.447437
LogD (pH = 7.4)
4.4691353
Log P
4.4697566
Molar Refractivity
82.9973
Polarizability
33.47484
Polar Surface Area
37.91
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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