Molecule

ID:6628

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)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)
InChIKey
MYSAXQPTXWKDPQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(=O)O)C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.6421595
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.91369957
LogD (pH = 7.4)
-1.0782477
Log P
2.4486613
Molar Refractivity
45.6084
Polarizability
16.219307
Polar Surface Area
80.44
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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