Molecule
ID:9424
General Information
Molecular Formula
C₁₁H₆F₁₆O₂
Molecular Mass
474.1385912
Exact Mass
474.01123095
Charge
0
InChI
InChI=1S/C11H6F16O2/c1-2-29-4(28)6(16,17)8(20,21)10(24,25)11(26,27)9(22,23)7(18,19)5(14,15)3(12)13/h3H,2H2,1H3
InChIKey
HRSRZMSDVRJBEZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)C(C(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.78678
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.8274236
LogD (pH = 7.4)
5.8274236
Log P
5.8274236
Molar Refractivity
54.9579
Polarizability
21.78408
Polar Surface Area
26.3
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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