Molecule

ID:98722

General Information
Structure
Molecular Formula
C₁₁H₁₀F₃N₃
Molecular Mass
241.2124096
Exact Mass
241.082682
Charge
0
InChI
InChI=1S/C11H10F3N3/c1-17-10(15)8(7-5-3-2-4-6-7)9(16-17)11(12,13)14/h2-6H,15H2,1H3
InChIKey
KCCKFLAAEZFOPE-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1N)c1ccccc1)C(F)(F)F
Isomeric Smiles
n1c(c(c(n1C)N)c1ccccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5723615
LogD (pH = 7.4)
2.5723946
Log P
2.572395
Molar Refractivity
69.653
Polarizability
22.003647
Polar Surface Area
43.84
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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