Molecule

ID:34366

General Information
Structure
Molecular Formula
C₁₃H₉F₃N₂O₂
Molecular Mass
282.2179696
Exact Mass
282.0616122
Charge
0
InChI
InChI=1S/C13H9F3N2O2/c1-7-10(12(19)20)6-17-11(18-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKey
VLAMQTIQRWLHBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1(c(nc(nc1)c1ccc(cc1)C(F)(F)F)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6672482
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2094748
LogD (pH = 7.4)
-0.3093903
Log P
3.0492167
Molar Refractivity
75.9548
Polarizability
24.087185
Polar Surface Area
63.08
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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