Molecule

ID:35120

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀F₃N₃O₂
Molecular Mass
321.2540096
Exact Mass
321.07251124
Charge
0
InChI
InChI=1S/C15H10F3N3O2/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)21-13(19-10)7-11(20-21)14(22)23/h2-7H,1H3,(H,22,23)
InChIKey
KEAFDTIBGLXITO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1ccc(cc1)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1328144
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7003896
LogD (pH = 7.4)
0.58418345
Log P
4.0407524
Molar Refractivity
86.3144
Polarizability
28.55408
Polar Surface Area
67.49
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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