Molecule

ID:95976

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₁₆O₂
Molecular Mass
476.1544712
Exact Mass
476.02688102
Charge
0
InChI
InChI=1S/C11H8F16O2/c12-4(13)8(20,21)10(24,25)6(16,17)1-28-3-29-2-7(18,19)11(26,27)9(22,23)5(14)15/h4-5H,1-3H2
InChIKey
WRQVEYLQVQPLKN-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(COCOCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
FC(C(C(F)F)(F)F)(C(F)(F)COCOCC(C(C(C(F)F)(F)F)(F)F)(F)F)F
Calculated Properties
JChem
Acid pKa
19.488518
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.3242025
LogD (pH = 7.4)
5.3242025
Log P
5.3242025
Molar Refractivity
55.9943
Polarizability
22.290257
Polar Surface Area
18.46
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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