Molecule

ID:40046

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₃N₂O₂
Molecular Mass
222.1644696
Exact Mass
222.0616122
Charge
0
InChI
InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
InChIKey
ZZEXDJGNURSJOF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(cn(n1)C)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0250895
LogD (pH = 7.4)
2.0250895
Log P
2.0250895
Molar Refractivity
57.337
Polarizability
16.651138
Polar Surface Area
44.12
Rotatable Bonds
4
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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