Molecule

ID:95173

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₆O₄
Molecular Mass
318.1692392
Exact Mass
318.03267806
Charge
0
InChI
InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKey
YPGYLCZBZKRYQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Isomeric Smiles
O(c1ccc(cc1C(=O)O)OCC(F)(F)F)CC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4348392
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1714556
LogD (pH = 7.4)
-0.16816394
Log P
3.2256787
Molar Refractivity
57.1408
Polarizability
20.877995
Polar Surface Area
55.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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