Molecule
ID:100854
General Information
Molecular Formula
C₁₁H₁₂F₃N₃O₂
Molecular Mass
275.2270896
Exact Mass
275.0881613
Charge
0
InChI
InChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-4-15-10(16-8)17-5-2-7(3-6-17)9(18)19/h1,4,7H,2-3,5-6H2,(H,18,19)
InChIKey
QYAIISDWPUEPHG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1)C(F)(F)F)N1CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8126378
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.42847335
LogD (pH = 7.4)
-1.1082958
Log P
1.9506108
Molar Refractivity
61.0805
Polarizability
21.93257
Polar Surface Area
66.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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