Molecule

ID:38024

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₂N₃O₂
Molecular Mass
289.2369664
Exact Mass
289.06628298
Charge
0
InChI
InChI=1S/C14H9F2N3O2/c15-12(16)11-6-10(8-4-2-1-3-5-8)18-13-9(14(20)21)7-17-19(11)13/h1-7,12H,(H,20,21)
InChIKey
WUEFCEKTVQAEET-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(nc2n1ncc2C(=O)O)c1ccccc1)F
Isomeric Smiles
c12n(c(cc(n2)c2ccccc2)C(F)F)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.463893
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.62508994
LogD (pH = 7.4)
-0.7335065
Log P
2.6527202
Molar Refractivity
80.7555
Polarizability
26.985195
Polar Surface Area
67.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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