Molecule

ID:39833

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₃N₃
Molecular Mass
241.2124096
Exact Mass
241.082682
Charge
0
InChI
InChI=1S/C11H10F3N3/c1-6-9(10(15)17-16-6)7-3-2-4-8(5-7)11(12,13)14/h2-5H,1H3,(H3,15,16,17)
InChIKey
ZQARVLMZLATKQJ-UHFFFAOYSA-N
Canonic Smiles
Cc1n[nH]c(c1c1cccc(c1)C(F)(F)F)N
Isomeric Smiles
c1(c([nH]nc1C)N)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.812382
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1744726
LogD (pH = 7.4)
2.1939843
Log P
2.194239
Molar Refractivity
59.4005
Polarizability
21.996037
Polar Surface Area
54.7
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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