Molecule

ID:42272

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃N₂O₄
Molecular Mass
278.1846696
Exact Mass
278.05144144
Charge
0
InChI
InChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
InChIKey
FRTPACJKQFUDEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])NCCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5170045
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6534701
LogD (pH = 7.4)
-0.7414023
Log P
2.6288526
Molar Refractivity
60.3342
Polarizability
20.946714
Polar Surface Area
95.15
Rotatable Bonds
6
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
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References
Bioactivity
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