Molecule

ID:39830

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄F₄N₂O
Molecular Mass
398.3529728
Exact Mass
398.10422596
Charge
0
InChI
InChI=1S/C22H14F4N2O/c1-28-13-16(21(29)19-7-2-3-8-20(19)23)11-18(28)10-15(12-27)14-5-4-6-17(9-14)22(24,25)26/h2-11,13H,1H3/b15-10+
InChIKey
DFNQYSQFTZXOCI-XNTDXEJSSA-N
Canonic Smiles
N#C/C(=C\c1cc(cn1C)C(=O)c1ccccc1F)/c1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=C(\c1cccc(c1)C(F)(F)F)/C#N)/c1n(cc(c1)C(=O)c1ccccc1F)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.7322545
LogD (pH = 7.4)
5.7322545
Log P
5.7322545
Molar Refractivity
102.7899
Polarizability
37.00416
Polar Surface Area
45.79
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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