Molecule

ID:99159

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃O₂
Molecular Mass
206.1617696
Exact Mass
206.05546419
Charge
0
InChI
InChI=1S/C9H9F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-6,13H,1H3
InChIKey
RFESEZYNEIOJHS-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)OC(F)(F)F)O
Isomeric Smiles
O(c1ccc(cc1)C(O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.780003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0535827
LogD (pH = 7.4)
3.0535827
Log P
3.0535827
Molar Refractivity
40.363
Polarizability
16.570757
Polar Surface Area
29.46
Rotatable Bonds
3
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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