Molecule

ID:29828

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O₂
Molecular Mass
234.1751696
Exact Mass
234.0616122
Charge
0
InChI
InChI=1S/C9H9F3N2O2/c1-3-16-7(15)6-4-13-8(9(10,11)12)14-5(6)2/h4H,3H2,1-2H3
InChIKey
LYEKBQSEKSEXLT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)C(F)(F)F
Isomeric Smiles
c1(nc(c(cn1)C(=O)OCC)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.225413
LogD (pH = 7.4)
2.225413
Log P
2.225413
Molar Refractivity
49.7223
Polarizability
18.001675
Polar Surface Area
52.08
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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