Molecule

ID:7703

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆F₁₆O₂
Molecular Mass
486.1492912
Exact Mass
486.01123095
Charge
0
InChI
InChI=1S/C12H6F16O2/c1-2-4(29)30-3-6(15,16)8(19,20)10(23,24)12(27,28)11(25,26)9(21,22)7(17,18)5(13)14/h2,5H,1,3H2
InChIKey
QXDKTLFTMZTCKT-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(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(C(COC(=O)C=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.78678
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.2830095
LogD (pH = 7.4)
6.2830095
Log P
6.2830095
Molar Refractivity
59.2969
Polarizability
23.140911
Polar Surface Area
26.3
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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