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3-{4-oxo-3-azatricyclo[7.3.1.0?,¹³]trideca-5,7,9(13)-trien-3-yl}-1-azabicyclo[2.2.2]octan-1-ium-1-olate

3-{4-oxo-3-azatricyclo[7.3.1.0?,¹³]trideca-5,7,9(13)-trien-3-yl}-1-azabicyclo[2.2.2]octan-1-ium-1-olate

Formula: C19H24N2O2

SMILES: [O-][N+]12CCC(CC1)C(C2)N1CC2CCCC3=C2C(=CC=C3)C1=O

IUPAC: 3-{4-oxo-3-azatricyclo[7.3.1.0?,¹³]trideca-5,7,9(13)-trien-3-yl}-1-azabicyclo[2.2.2]octan-1-ium-1-olate

InChI: InChI=1/C19H24N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,13,15,17H,1,3,5,7-12H2

Composition: C (73.05%), H (7.74%), N (8.97%), O (10.24%)

Molar Mass: 312.413

Atom Count: 47

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 2
Exact Mass 312.183778021
Formal Charge 0
FSP3 0.63
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey IQQIWUDYGYXXEA-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 90.57
Topological Polar Surface Area 43.37
Polarizability 33.92
Ring Count 5
Rotatable Bond Count 1

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