Molecule

ID:53855

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₆O₃
Molecular Mass
314.1805392
Exact Mass
314.03776344
Charge
0
InChI
InChI=1S/C12H8F6O3/c1-2-21-10(20)9(19)7-4-3-6(11(13,14)15)5-8(7)12(16,17)18/h3-5H,2H2,1H3
InChIKey
JVYSHMWTBQPDAB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1C(F)(F)F)C(=O)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9822197
LogD (pH = 7.4)
3.9822197
Log P
3.9822197
Molar Refractivity
59.7208
Polarizability
21.440733
Polar Surface Area
43.37
Rotatable Bonds
6
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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