Molecule

ID:7116

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₄NO₃
Molecular Mass
239.1238128
Exact Mass
239.02055591
Charge
0
InChI
InChI=1S/C8H5F4NO3/c9-7(10)8(11,12)16-6-3-1-2-5(4-6)13(14)15/h1-4,7H
InChIKey
NSXYRKKNVBEZDY-UHFFFAOYSA-N
Canonic Smiles
FC(C(Oc1cccc(c1)[N+](=O)[O-])(F)F)F
Isomeric Smiles
c1cc(cc(c1)[N+](=O)[O-])OC(C(F)F)(F)F
Calculated Properties
JChem
Acid pKa
18.811806
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.070033
LogD (pH = 7.4)
3.070033
Log P
3.070033
Molar Refractivity
43.9672
Polarizability
16.18867
Polar Surface Area
52.37
Rotatable Bonds
4
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
References
Bioactivity
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