Geometry & MOs

Info

ID:	137457
PubChem CID:	52210465
Reduced:	O2N6C21H30 (1)
Stoich.:	A2B6C21D30 (1)
Weight, g/mol:	436.198479
ΔH_f, kcal/mol:	-21.33
Dipole, Da:	3.57
IP(EA), eV:	-8.7(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-(3,4-dimethoxyphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)NC(=O)C(=O)NC[C@H](C2=CC=CC=C2)N3CCN(CC3)C

DOS

IR

Vibrations