Molecule

ID:97650

General Information
Structure
Molecular Formula
C₁₀H₉F₃N₂O₄
Molecular Mass
278.1846696
Exact Mass
278.05144144
Charge
0
InChI
InChI=1S/C10H9F3N2O4/c1-6(16)14-8-3-2-7(4-9(8)15(17)18)19-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
InChIKey
SJSQNQIDPZDPOE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1[N+](=O)[O-])OCC(F)(F)F
Isomeric Smiles
N(c1ccc(cc1[N+](=O)[O-])OCC(F)(F)F)C(=O)C
Calculated Properties
JChem
Acid pKa
11.918243
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9483652
LogD (pH = 7.4)
1.9483528
Log P
1.9483653
Molar Refractivity
60.159
Polarizability
21.14857
Polar Surface Area
84.15
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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