Geometry & MOs

Info

ID:	173885
PubChem CID:	75693770
Reduced:	O4N5C19H20 (1)
Stoich.:	A4B5C19D20 (1)
Weight, g/mol:	393.167514
ΔH_f, kcal/mol:	-34.46
Dipole, Da:	7.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.131375
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethyl]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=CC=CO4

DOS

IR

Vibrations