Molecule

ID:101005

General Information
Structure
Molecular Formula
C₁₄H₉F₃N₂O
Molecular Mass
278.2292696
Exact Mass
278.06669758
Charge
0
InChI
InChI=1S/C14H9F3N2O/c15-14(16,17)10-3-6-13(12(19)7-10)20-11-4-1-9(8-18)2-5-11/h1-7H,19H2
InChIKey
GGDVOMIBNSCJAL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2ccc(C#N)cc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.85364
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.378421
LogD (pH = 7.4)
3.37855
Log P
3.3785517
Molar Refractivity
68.6945
Polarizability
24.70547
Polar Surface Area
59.04
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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