Geometry & MOs

Info

ID:	166615
PubChem CID:	74717362
Reduced:	N3O6C19H22 (1)
Stoich.:	A3B6C19D22 (1)
Weight, g/mol:	340.17735
ΔH_f, kcal/mol:	-80.91
Dipole, Da:	7.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765171
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-one

Drug info:

PubChemData

Smile

C1CCCC(CC1)NC(=O)C2(CC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])CC(=O)[O-]

DOS

IR

Vibrations