Geometry & MOs

Info

ID:	173887
PubChem CID:	75693772
Reduced:	O4N5C22H24 (1)
Stoich.:	A4B5C22D24 (1)
Weight, g/mol:	412.144336
ΔH_f, kcal/mol:	-49.45
Dipole, Da:	7.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.114781
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-oxo-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]amino]-5H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)CNC3=CN=C4C=CC=C[NH+]4C3=O

DOS

IR

Vibrations