Molecule

ID:39790

General Information
Structure
Molecular Formula
C₁₅H₉F₃N₂O
Molecular Mass
290.2399696
Exact Mass
290.06669758
Charge
0
InChI
InChI=1S/C15H9F3N2O/c16-15(17,18)12-5-3-7-19-14(12)20-8-10(9-21)11-4-1-2-6-13(11)20/h1-9H
InChIKey
NXLKUMCXCXSPQE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)c1ncccc1C(F)(F)F
Isomeric Smiles
n1(c2c(cccn2)C(F)(F)F)cc(c2c1cccc2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5977762
LogD (pH = 7.4)
3.6013541
Log P
3.6014
Molar Refractivity
82.8524
Polarizability
27.12494
Polar Surface Area
34.89
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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