Molecule

ID:93639

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃O₄
Molecular Mass
290.2351296
Exact Mass
290.07659356
Charge
0
InChI
InChI=1S/C13H13F3O4/c1-3-19-12(17)11(13(18)20-4-2)10-8(15)5-7(14)6-9(10)16/h5-6,11H,3-4H2,1-2H3
InChIKey
VCCISIBKCNTCLR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1c(F)cc(cc1F)F)C(=O)OCC
Isomeric Smiles
Fc1cc(cc(c1C(C(=O)OCC)C(=O)OCC)F)F
Calculated Properties
JChem
Acid pKa
8.826024
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7789779
LogD (pH = 7.4)
2.763207
Log P
2.779183
Molar Refractivity
63.3419
Polarizability
24.11938
Polar Surface Area
52.6
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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