Molecule

ID:43660

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₂S
Molecular Mass
284.33298
Exact Mass
284.06194863
Charge
0
InChI
InChI=1S/C15H12N2O2S/c1-19-11-6-4-5-10(9-11)17-14(18)12-7-2-3-8-13(12)16-15(17)20/h2-9H,1H3,(H,16,20)
InChIKey
MZGPCTQOUIEHPZ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
8.142871
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3598423
LogD (pH = 7.4)
3.2925088
Log P
3.3607805
Molar Refractivity
82.9045
Polarizability
31.138857
Polar Surface Area
41.57
Rotatable Bonds
2
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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