Molecule

ID:93507

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃N₃
Molecular Mass
239.1965296
Exact Mass
239.06703193
Charge
0
InChI
InChI=1S/C11H8F3N3/c12-11(13,14)9-6-8(16-10(15)17-9)7-4-2-1-3-5-7/h1-6H,(H2,15,16,17)
InChIKey
ZHXBPRJAAQLLMC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cc(n1)c1ccccc1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1C(F)(F)F)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.066309
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1959786
LogD (pH = 7.4)
3.196365
Log P
3.1963701
Molar Refractivity
57.7346
Polarizability
21.646772
Polar Surface Area
51.8
Rotatable Bonds
2
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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