Molecule
ID:97551
General Information
Molecular Formula
C₁₆H₉F₁₃O₃
Molecular Mass
496.2201016
Exact Mass
496.03441101
Charge
0
InChI
InChI=1S/C16H9F13O3/c1-32-8-4-2-7(3-5-8)9(30)6-10(31)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5H,6H2,1H3
InChIKey
FVKNTTWKCCFHPH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(C(C(C(=O)CC(=O)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
5.101551
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.6868973
LogD (pH = 7.4)
3.983114
Log P
6.2306185
Molar Refractivity
77.1694
Polarizability
28.610588
Polar Surface Area
43.37
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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