Molecule

ID:9545

General Information
Structure
MolImage
Molecular Formula
C₅H₆F₆O
Molecular Mass
196.0909592
Exact Mass
196.03228413
Charge
0
InChI
InChI=1S/C5H6F6O/c1-3(2-12,4(6,7)8)5(9,10)11/h12H,2H2,1H3
InChIKey
PDVIQMXPNJDUGQ-UHFFFAOYSA-N
Canonic Smiles
OCC(C(F)(F)F)(C(F)(F)F)C
Isomeric Smiles
C(O)C(C(F)(F)F)(C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
14.553635
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8325812
LogD (pH = 7.4)
1.8325812
Log P
1.8325812
Molar Refractivity
28.2686
Polarizability
10.3272505
Polar Surface Area
20.23
Rotatable Bonds
3
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
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References
Bioactivity
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