Molecule

ID:97576

General Information
Structure
Molecular Formula
C₁₂H₉F₅O₃
Molecular Mass
296.190076
Exact Mass
296.04718525
Charge
0
InChI
InChI=1S/C12H9F5O3/c1-20-8-4-2-7(3-5-8)9(18)6-10(19)11(13,14)12(15,16)17/h2-5H,6H2,1H3
InChIKey
LMNNOPVEPSVSHJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CC(=O)C(C(F)(F)F)(F)F
Isomeric Smiles
O(c1ccc(cc1)C(=O)CC(=O)C(C(F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
7.6978645
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4253042
LogD (pH = 7.4)
3.2510417
Log P
3.4280474
Molar Refractivity
58.4974
Polarizability
21.473341
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
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Molecule Details
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References
Bioactivity
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