Molecule

ID:93369

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O
Molecular Mass
254.2078696
Exact Mass
254.06669758
Charge
0
InChI
InChI=1S/C12H9F3N2O/c1-8-7-10(12(13,14)15)16-17(8)11(18)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
KOYQRASDYYHQSU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1C(=O)c1ccccc1)C(F)(F)F
Isomeric Smiles
O=C(n1c(cc(n1)C(F)(F)F)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9146736
LogD (pH = 7.4)
2.9146736
Log P
2.9146736
Molar Refractivity
60.4376
Polarizability
21.54391
Polar Surface Area
34.89
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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