Molecule

ID:40739

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂OS
Molecular Mass
286.2728696
Exact Mass
286.03876858
Charge
0
InChI
InChI=1S/C12H9F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3
InChIKey
YOKYVWZSLPWACA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Sc2ccccc2)n(nc1C(F)(F)F)C
Isomeric Smiles
n1(c(c(c(n1)C(F)(F)F)C=O)Sc1ccccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6553473
LogD (pH = 7.4)
3.6553476
Log P
3.6553476
Molar Refractivity
79.0845
Polarizability
24.606133
Polar Surface Area
34.89
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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