Molecule

ID:44281

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₂S
Molecular Mass
298.35956
Exact Mass
298.0775987
Charge
0
InChI
InChI=1S/C16H14N2O2S/c1-2-20-12-9-7-11(8-10-12)18-15(19)13-5-3-4-6-14(13)17-16(18)21/h3-10H,2H2,1H3,(H,17,21)
InChIKey
PLVWRJNAVRGYCJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
8.146926
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.716659
LogD (pH = 7.4)
3.6498992
Log P
3.7175884
Molar Refractivity
87.6531
Polarizability
32.98128
Polar Surface Area
41.57
Rotatable Bonds
3
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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