Molecule

ID:13029

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃N₃O₂
Molecular Mass
289.2536696
Exact Mass
289.10381136
Charge
0
InChI
InChI=1S/C12H14F3N3O2/c1-11(2-3-11)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,2-3,5H2,1H3,(H,19,20)
InChIKey
NNCJNZLSIUWYRF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2n(n1)C(CC(N2)C1(C)CC1)C(F)(F)F
Isomeric Smiles
n12c(NC(CC1C(F)(F)F)C1(C)CC1)cc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9164019
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.53516126
LogD (pH = 7.4)
-1.0784893
Log P
2.1282516
Molar Refractivity
75.3197
Polarizability
23.392962
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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