Molecule

ID:72225

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₃N₂O
Molecular Mass
280.2451496
Exact Mass
280.08234764
Charge
0
InChI
InChI=1S/C14H11F3N2O/c15-14(16,17)10-7-5-9(6-8-10)13(20)19-12-4-2-1-3-11(12)18/h1-8H,18H2,(H,19,20)
InChIKey
YSPFTDIQDFVVLO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)Nc1ccccc1N
Isomeric Smiles
C(c1ccc(C(=O)Nc2c(N)cccc2)cc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.021064
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1127746
LogD (pH = 7.4)
3.114027
Log P
3.1140532
Molar Refractivity
72.2656
Polarizability
25.150284
Polar Surface Area
55.12
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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