Molecule

ID:97554

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₇O₃
Molecular Mass
346.1975824
Exact Mass
346.04399169
Charge
0
InChI
InChI=1S/C13H9F7O3/c1-23-8-4-2-7(3-5-8)9(21)6-10(22)11(14,15)12(16,17)13(18,19)20/h2-5H,6H2,1H3
InChIKey
NAAZVBWIBHEFHC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(=O)CC(=O)c1ccc(cc1)OC)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
5.0996356
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.583603
LogD (pH = 7.4)
1.8795011
Log P
4.1286902
Molar Refractivity
63.1654
Polarizability
23.20227
Polar Surface Area
43.37
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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