Geometry & MOs

Info

ID:	173886
PubChem CID:	75693771
Reduced:	O3N6C20H21 (1)
Stoich.:	A3B6C20D21 (1)
Weight, g/mol:	422.182829
ΔH_f, kcal/mol:	4.08
Dipole, Da:	8.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.129040
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-5H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

C1CN(CCN1C(=O)CNC2=CN=C3C=CC=C[NH+]3C2=O)C(=O)C4=CN=CC=C4

DOS

IR

Vibrations