Molecule

ID:53700

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₆NO₂
Molecular Mass
273.1319192
Exact Mass
273.02244773
Charge
0
InChI
InChI=1S/C9H5F6NO2/c10-8(11,12)4-5-1-2-6(9(13,14)15)3-7(5)16(17)18/h1-3H,4H2
InChIKey
CALVOVXZHZYLOT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1CC(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(c(cc(cc1)C(F)(F)F)[N+](=O)[O-])CC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9392302
LogD (pH = 7.4)
3.9392302
Log P
3.9392302
Molar Refractivity
49.7819
Polarizability
17.085155
Polar Surface Area
45.82
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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