Molecule

ID:41622

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃F₃N₂O₄
Molecular Mass
342.2699296
Exact Mass
342.08274157
Charge
0
InChI
InChI=1S/C15H13F3N2O4/c1-3-23-14(22)12-11(8(2)24-20-12)13(21)19-10-6-4-5-9(7-10)15(16,17)18/h4-7H,3H2,1-2H3,(H,19,21)
InChIKey
KCEIHKFIQWGBDN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1C(=O)Nc1cccc(c1)C(F)(F)F)C
Isomeric Smiles
c1(c(noc1C)C(=O)OCC)C(=O)Nc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.518143
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0531814
LogD (pH = 7.4)
3.0500898
Log P
3.053221
Molar Refractivity
80.5588
Polarizability
28.347332
Polar Surface Area
81.43
Rotatable Bonds
6
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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