Molecule

ID:7089

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₂
Molecular Mass
217.1446496
Exact Mass
217.0350631
Charge
0
InChI
InChI=1S/C9H6F3NO2/c1-5-4-6(7(14)2-3-13)8(15-5)9(10,11)12/h4H,2H2,1H3
InChIKey
FJIIDKSIRKJEOJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cc(oc1C(F)(F)F)C
Isomeric Smiles
c1(cc(oc1C(F)(F)F)C)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
11.661689
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6187268
LogD (pH = 7.4)
1.6187034
Log P
1.6187271
Molar Refractivity
45.2985
Polarizability
15.878209
Polar Surface Area
54.0
Rotatable Bonds
3
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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