Molecule

ID:96170

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂O₃
Molecular Mass
234.1321096
Exact Mass
234.02522669
Charge
0
InChI
InChI=1S/C8H5F3N2O3/c1-3(14)12-8-5(13(15)16)2-4(9)6(10)7(8)11/h2H,1H3,(H,12,14)
InChIKey
ANGFIVJDHLSXMW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(cc(c(c1F)F)F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1)F)F)F)NC(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
10.391068
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5790409
LogD (pH = 7.4)
1.5786252
Log P
1.5790461
Molar Refractivity
48.8949
Polarizability
16.725237
Polar Surface Area
74.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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