Molecule

ID:94955

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃O₂
Molecular Mass
218.1724696
Exact Mass
218.05546419
Charge
0
InChI
InChI=1S/C10H9F3O2/c1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13/h3-5H,1-2H3
InChIKey
ABUSWLOUSQWWLA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(F)(F)F)C(=O)C
Isomeric Smiles
O=C(c1cc(c(cc1)OC)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
16.152586
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2510705
LogD (pH = 7.4)
2.2510705
Log P
2.2510705
Molar Refractivity
48.8977
Polarizability
17.808764
Polar Surface Area
26.3
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
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Molecule Details
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References
Bioactivity
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