Molecule

ID:66091

General Information
Structure
Molecular Formula
C₈H₃F₆NO₂
Molecular Mass
259.1053392
Exact Mass
259.00679766
Charge
0
InChI
InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-2-6(15(16)17)5(3-4)8(12,13)14/h1-3H
InChIKey
MZGFDOWJWPJWPA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(c(cc(cc1)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.668927
LogD (pH = 7.4)
3.668927
Log P
3.668927
Molar Refractivity
45.3301
Polarizability
15.423792
Polar Surface Area
45.82
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
No Data Available
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Molecule Details
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References
Bioactivity
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