Molecule

ID:42706

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂O₂
Molecular Mass
272.2231496
Exact Mass
272.07726226
Charge
0
InChI
InChI=1S/C12H11F3N2O2/c1-3-19-11(18)8-9(12(13,14)15)16-10-7(2)5-4-6-17(8)10/h4-6H,3H2,1-2H3
InChIKey
FZSHPAJCZHZAMW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n2cccc(c2nc1C(F)(F)F)C
Isomeric Smiles
c1(cccn2c1nc(c2C(=O)OCC)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8167286
LogD (pH = 7.4)
2.8169527
Log P
2.8169556
Molar Refractivity
63.2307
Polarizability
22.597967
Polar Surface Area
43.6
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
No Data Available
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Molecule Details
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References
Bioactivity
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