Molecule

ID:6540

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₆O₂
Molecular Mass
236.1117592
Exact Mass
236.02719875
Charge
0
InChI
InChI=1S/C7H6F6O2/c1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h2,5H,1,3H2
InChIKey
LMVLEDTVXAGBJV-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(C(C(F)(F)F)F)(F)F
Isomeric Smiles
O=C(C=C)OCC(F)(F)C(C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
15.959188
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8286705
LogD (pH = 7.4)
2.8286705
Log P
2.8286705
Molar Refractivity
36.449
Polarizability
13.758796
Polar Surface Area
26.3
Rotatable Bonds
6
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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