Molecule

ID:6731

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO₂
Molecular Mass
231.1712296
Exact Mass
231.05071316
Charge
0
InChI
InChI=1S/C10H8F3NO2/c1-15-8-3-2-4-9(7(8)5-14)16-6-10(11,12)13/h2-4H,6H2,1H3
InChIKey
FGPIHUUPWYOKIW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1C#N)OCC(F)(F)F
Isomeric Smiles
c1(cccc(c1C#N)OC)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857569
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4690957
LogD (pH = 7.4)
2.4690957
Log P
2.4690957
Molar Refractivity
50.1561
Polarizability
18.500103
Polar Surface Area
42.25
Rotatable Bonds
4
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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