Molecule

ID:100419

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃O₃
Molecular Mass
260.2091496
Exact Mass
260.06602887
Charge
0
InChI
InChI=1S/C12H11F3O3/c1-7(11(17)18)6-10(16)8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3,(H,17,18)
InChIKey
XTARXFGEVMNZNT-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)CC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
OC(=O)C(CC(=O)c1ccc(cc1)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
3.8937194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1648414
LogD (pH = 7.4)
-0.44023383
Log P
2.7765908
Molar Refractivity
57.9023
Polarizability
21.384216
Polar Surface Area
54.37
Rotatable Bonds
5
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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