Molecule

ID:6620

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)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)
InChIKey
ODCLHXGXGFBBTA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(cc(cc(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3386514
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3025468
LogD (pH = 7.4)
-0.9689615
Log P
2.4486613
Molar Refractivity
45.6084
Polarizability
16.215996
Polar Surface Area
80.44
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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