Molecule

ID:98427

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃NO₄
Molecular Mass
235.1168696
Exact Mass
235.00924227
Charge
0
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12(15)16/h1-3H,(H,13,14)
InChIKey
JIQCKYQIVYCTEZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C(F)(F)F)C(=O)O
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)C(=O)O)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
3.4905114
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.44786638
LogD (pH = 7.4)
-0.92953604
Log P
2.4486613
Molar Refractivity
46.6126
Polarizability
16.217354
Polar Surface Area
83.12
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
References
Bioactivity
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