Geometry & MOs

Info

ID:	67189
PubChem CID:	46506031
Reduced:	ClN3O3H21C23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	396.091508
ΔH_f, kcal/mol:	-44.04
Dipole, Da:	1.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.962823
Charge, e:	1

Chem-info

IUPAC name:

N-(4-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(C3=CC=CC=[N+]3CC2=O)C(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations