Molecule

ID:95228

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂O₂
Molecular Mass
258.1965696
Exact Mass
258.0616122
Charge
0
InChI
InChI=1S/C11H9F3N2O2/c1-3-18-10(17)8-4-7(5-15)6(2)16-9(8)11(12,13)14/h4H,3H2,1-2H3
InChIKey
CEHOHKHJMDKBNM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)C
Isomeric Smiles
n1c(c(cc(c1C)C#N)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3670235
LogD (pH = 7.4)
2.3670235
Log P
2.3670235
Molar Refractivity
56.5898
Polarizability
20.638887
Polar Surface Area
62.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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