Molecule

ID:95316

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₃N₂O₅
Molecular Mass
252.1043296
Exact Mass
251.99940587
Charge
0
InChI
InChI=1S/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
InChIKey
FXZGYEWQIGIFMC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
3.465085
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8009337
LogD (pH = 7.4)
0.5958027
Log P
2.4274974
Molar Refractivity
48.662
Polarizability
16.589388
Polar Surface Area
111.87
Rotatable Bonds
3
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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