Molecule

ID:13030

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄F₃N₃O₂
Molecular Mass
277.2429696
Exact Mass
277.10381136
Charge
0
InChI
InChI=1S/C11H14F3N3O2/c1-5(2)6-3-8(11(12,13)14)17-9(15-6)4-7(16-17)10(18)19/h4-6,8,15H,3H2,1-2H3,(H,18,19)
InChIKey
DYFYZGAIKLZWSA-UHFFFAOYSA-N
Canonic Smiles
CC(C1CC(n2c(N1)cc(n2)C(=O)O)C(F)(F)F)C
Isomeric Smiles
n12c(NC(CC1C(F)(F)F)C(C)C)cc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9164236
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.62089545
LogD (pH = 7.4)
-0.9927591
Log P
2.2139766
Molar Refractivity
72.7238
Polarizability
22.284967
Polar Surface Area
67.15
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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