Molecule

ID:101574

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂OS
Molecular Mass
282.36016
Exact Mass
282.08268408
Charge
0
InChI
InChI=1S/C16H14N2OS/c1-20-16-11-15(17-18-16)12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)
InChIKey
WHPKLODXZPEAJU-UHFFFAOYSA-N
Canonic Smiles
CSc1[nH]nc(c1)c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1c(n[nH]c1SC)c1ccc(Oc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
13.113705
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5281787
LogD (pH = 7.4)
4.5282984
Log P
4.528301
Molar Refractivity
82.7626
Polarizability
33.358757
Polar Surface Area
37.91
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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