Molecule

ID:54507

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O₂
Molecular Mass
274.2390296
Exact Mass
274.09291233
Charge
0
InChI
InChI=1S/C12H13F3N2O2/c1-11(2,3)10(19)17-9-7(6-18)4-8(5-16-9)12(13,14)15/h4-6H,1-3H3,(H,16,17,19)
InChIKey
AJHPFYORBMFGTP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(cnc1NC(=O)C(C)(C)C)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)C=O)NC(=O)C(C)(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.542128
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.627514
LogD (pH = 7.4)
3.6275973
Log P
3.6276286
Molar Refractivity
65.3377
Polarizability
23.000927
Polar Surface Area
59.06
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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