Molecule

ID:97082

General Information
Structure
Molecular Formula
C₁₂H₉F₃O₃
Molecular Mass
258.1932696
Exact Mass
258.05037881
Charge
0
InChI
InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
InChIKey
OLHOIERZAZMHGK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Isomeric Smiles
o1c(=O)cc(c2c1cc(cc2)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.646318
LogD (pH = 7.4)
2.646318
Log P
2.646318
Molar Refractivity
57.9749
Polarizability
21.31481
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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