Molecule

ID:65583

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O₃
Molecular Mass
290.2384296
Exact Mass
290.08782695
Charge
0
InChI
InChI=1S/C12H13F3N2O3/c1-11(2,3)10(20)17-8-7(9(18)19)4-6(5-16-8)12(13,14)15/h4-5H,1-3H3,(H,18,19)(H,16,17,20)
InChIKey
JUHGLODVLUZCDX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ncc(cc1C(=O)O)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9190335
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9780535
LogD (pH = 7.4)
0.36516258
Log P
3.572709
Molar Refractivity
66.0099
Polarizability
23.555393
Polar Surface Area
79.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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