Molecule

ID:42773

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₂
Molecular Mass
217.1446496
Exact Mass
217.0350631
Charge
0
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)15-8-3-1-7(2-4-8)14-6-5-13/h1-4H,6H2
InChIKey
XTQXYXSBPWLFPL-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1cc(ccc1OC(F)(F)F)OCC#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7826183
LogD (pH = 7.4)
2.7826183
Log P
2.7826183
Molar Refractivity
40.6554
Polarizability
16.586409
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
Molecule Details
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References
Bioactivity
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