Molecule

ID:54082

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅F₃N₂O₂
Molecular Mass
324.2977096
Exact Mass
324.10856239
Charge
0
InChI
InChI=1S/C16H15F3N2O2/c1-21(2)14-9-12(16(17,18)19)8-13(20-14)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3
InChIKey
YPGUXJUKKJBTFK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1nc(cc(c1)C(F)(F)F)N(C)C
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)c1ccc(cc1)C(=O)OC)N(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.1182117
LogD (pH = 7.4)
4.3681083
Log P
4.372476
Molar Refractivity
81.4064
Polarizability
30.628431
Polar Surface Area
42.43
Rotatable Bonds
5
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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