Molecule

ID:99516

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃O₂
Molecular Mass
206.1617696
Exact Mass
206.05546419
Charge
0
InChI
InChI=1S/C9H9F3O2/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-4,13H,5H2,1H3
InChIKey
JELFBZMXRZYDFP-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(cc(c1)C)OC(F)(F)F
Isomeric Smiles
OCc1cc(cc(c1)OC(F)(F)F)C
Calculated Properties
JChem
Acid pKa
14.932724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.150429
LogD (pH = 7.4)
3.150429
Log P
3.150429
Molar Refractivity
40.9854
Polarizability
16.504166
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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