Molecule

ID:7722

General Information
Structure
Molecular Formula
C₁₁H₈F₁₂O₂
Molecular Mass
400.1608584
Exact Mass
400.03326814
Charge
0
InChI
InChI=1S/C11H8F12O2/c1-4(2)5(24)25-3-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h6H,1,3H2,2H3
InChIKey
YJKHMSPWWGBKTN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C)C)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(COC(=O)C(=C)C)(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)
5.2772746
LogD (pH = 7.4)
5.2772746
Log P
5.2772746
Molar Refractivity
54.318
Polarizability
21.002714
Polar Surface Area
26.3
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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