Molecule

ID:64009

General Information
Structure
Molecular Formula
C₇H₉F₃O₃
Molecular Mass
198.1397696
Exact Mass
198.05037881
Charge
0
InChI
InChI=1S/C7H9F3O3/c1-2-13-6(12)4-3-5(11)7(8,9)10/h2-4H2,1H3
InChIKey
SYCYZTBFHCQFQZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCC(=O)C(F)(F)F
Isomeric Smiles
C(C(=O)OCC)CC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.011838
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5661719
LogD (pH = 7.4)
1.5660671
Log P
1.5661732
Molar Refractivity
37.616
Polarizability
14.1960945
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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