Molecule

ID:33795

General Information
Structure
Molecular Formula
C₁₁H₉F₃O₃
Molecular Mass
246.1825696
Exact Mass
246.05037881
Charge
0
InChI
InChI=1S/C11H9F3O3/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKey
DIZYLXQPKFYSGQ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)CC(=O)C(F)(F)F
Isomeric Smiles
C(C(=O)CC(=O)c1cc(OC)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
7.5353746
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7234225
LogD (pH = 7.4)
2.4890165
Log P
2.7274046
Molar Refractivity
53.8294
Polarizability
19.816555
Polar Surface Area
43.37
Rotatable Bonds
5
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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