Molecule

ID:93041

General Information
Structure
Molecular Formula
C₁₂H₈F₃N₃O₃
Molecular Mass
299.2054296
Exact Mass
299.05177579
Charge
0
InChI
InChI=1S/C12H8F3N3O3/c1-7(19)17-9(8-5-3-2-4-6-8)10(18(20)21)11(16-17)12(13,14)15/h2-6H,1H3
InChIKey
LGPGEPINUGSEMR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(c2ccccc2)n(nc1C(F)(F)F)C(=O)C
Isomeric Smiles
n1(C(=O)C)c(c(c(n1)C(F)(F)F)[N+](=O)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
18.816061
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3681483
LogD (pH = 7.4)
2.3681483
Log P
2.3681483
Molar Refractivity
66.9558
Polarizability
24.959307
Polar Surface Area
80.71
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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