Molecule

ID:12014

General Information
Structure
Molecular Formula
C₆H₉F₃O₃
Molecular Mass
186.1290696
Exact Mass
186.05037881
Charge
0
InChI
InChI=1S/C6H9F3O3/c1-11-3-4(5(10)12-2)6(7,8)9/h4H,3H2,1-2H3
InChIKey
KTALKIZNEWWMIE-UHFFFAOYSA-N
Canonic Smiles
COCC(C(F)(F)F)C(=O)OC
Isomeric Smiles
C(=O)(C(COC)C(F)(F)F)OC
Calculated Properties
JChem
Acid pKa
16.628147
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8928529
LogD (pH = 7.4)
0.8928529
Log P
0.8928529
Molar Refractivity
34.0726
Polarizability
13.01138
Polar Surface Area
35.53
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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