Molecule

ID:99178

General Information
Structure
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKey
PPYNEIXRXPMHLF-UHFFFAOYSA-N
Canonic Smiles
FC(COc1ccc(cc1)[N+](=O)[O-])(F)F
Isomeric Smiles
O(c1ccc(cc1)[N+](=O)[O-])CC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.858774
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.710655
LogD (pH = 7.4)
2.710655
Log P
2.710655
Molar Refractivity
45.296
Polarizability
16.212214
Polar Surface Area
55.05
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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