Molecule

ID:99094

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₁₃O₃
Molecular Mass
462.2038816
Exact Mass
462.05006107
Charge
0
InChI
InChI=1S/C13H11F13O3/c1-5(2)7(28)29-4-6(27)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,1,3-4H2,2H3
InChIKey
QJNMSQFOKUQZBA-UHFFFAOYSA-N
Canonic Smiles
OC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
Isomeric Smiles
FC(F)(C(F)(F)C(C(F)(C(F)(F)CC(COC(=O)C(=C)C)O)F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.23213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.406003
LogD (pH = 7.4)
5.406003
Log P
5.406003
Molar Refractivity
65.622
Polarizability
25.216543
Polar Surface Area
46.53
Rotatable Bonds
11
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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