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9-nitropyrido[1,2-b]isoquinolin-5-ium,Canonical SMILES: C1=CC=[N+]2C=

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摘 要: 9-nitropyrido[1,2-b]isoquinolin-5-ium,Canonical SMILES: C1=CC=[N+]2C=C3C=CC(=CC3=CC2=C1)[N+](=O)[O-],InChI: InChI=1/C13H9N2O2/c16-15(17)13-5-4-10-9-14-6-2-1-3-12(14)7-11(10)8-13/,h1-9H/q+1,Molecular Weight225.22276 [g/mol]Molecular FormulaC13H9N2O2+
[Synonyms]

[Structure]
 9-nitropyrido[1,2-b]isoquinolin-5-ium,Canonical SMILES: C1=CC=[N+]2C=

[ Properties Computed from Structure]
Molecular Weight225.22276 [g/mol]
Molecular FormulaC13H9N2O2+
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count0
Exact Mass225.066403
MonoIsotopic Mass225.066403
Topological Polar Surface Area47.2
Heavy Atom Count17
Formal Charge1
Complexity302
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 9-nitropyrido[1,2-b]isoquinolin-5-ium
Canonical SMILES: C1=CC=[N+]2C=C3C=CC(=CC3=CC2=C1)[N+](=O)[O-]
InChI: InChI=1/C13H9N2O2/c16-15(17)13-5-4-10-9-14-6-2-1-3-12(14)7-11(10)8-13/
h1-9H/q+1

 
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