Molecule

ID:7705

General Information
Structure
Molecular Formula
C₁₃H₈F₁₆O₂
Molecular Mass
500.1758712
Exact Mass
500.02688102
Charge
0
InChI
InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3
InChIKey
XAENZTGUQXVFPQ-UHFFFAOYSA-N
Canonic Smiles
CC(=C)C(=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)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)
6.67856
LogD (pH = 7.4)
6.67856
Log P
6.67856
Molar Refractivity
63.654
Polarizability
24.767727
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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