Molecule

ID:99049

General Information
Structure
MolImage
Molecular Formula
C₇H₉F₃O₃
Molecular Mass
198.1397696
Exact Mass
198.05037881
Charge
0
InChI
InChI=1S/C7H9F3O3/c1-5(2)3-6(12,4(11)13-5)7(8,9)10/h12H,3H2,1-2H3
InChIKey
MLXTZSCAFBJBMG-UHFFFAOYSA-N
Canonic Smiles
FC(C1(O)CC(OC1=O)(C)C)(F)F
Isomeric Smiles
O1C(CC(C1=O)(C(F)(F)F)O)(C)C
Calculated Properties
JChem
Acid pKa
8.887955
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9337197
LogD (pH = 7.4)
0.9200162
Log P
0.93389726
Molar Refractivity
36.2285
Polarizability
14.046352
Polar Surface Area
46.53
Rotatable Bonds
1
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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