Molecule

ID:94067

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃N₂O₄
Molecular Mass
292.2112496
Exact Mass
292.0670915
Charge
0
InChI
InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
InChIKey
YPQLFJODEKMJEF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
N(c1cc(c(cc1)[N+](=O)[O-])C(F)(F)F)C(=O)C(C)(C)O
Calculated Properties
JChem
Acid pKa
12.042255
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2130709
LogD (pH = 7.4)
2.2130616
Log P
2.2130709
Molar Refractivity
65.1288
Polarizability
22.863615
Polar Surface Area
95.15
Rotatable Bonds
4
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
References
Bioactivity
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