Molecule

ID:22163

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O₃
Molecular Mass
290.2384296
Exact Mass
290.08782695
Charge
0
InChI
InChI=1S/C12H13F3N2O3/c13-12(14,15)8-1-2-10(11(7-8)17(19)20)16-5-3-9(18)4-6-16/h1-2,7,9,18H,3-6H2
InChIKey
YCLQAAVUHAWJKH-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.177859
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2171714
LogD (pH = 7.4)
2.2171817
Log P
2.217182
Molar Refractivity
67.5093
Polarizability
23.78087
Polar Surface Area
69.29
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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