Molecule

ID:100264

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O
Molecular Mass
254.2078696
Exact Mass
254.06669758
Charge
0
InChI
InChI=1S/C12H9F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-7H,1H3
InChIKey
STBRCNYURIXHAU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1c1cc(nn1C)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c(cccc2)C=O)n1C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9445326
LogD (pH = 7.4)
2.9445336
Log P
2.9445336
Molar Refractivity
72.1608
Polarizability
22.789042
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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