Geometry & MOs

Info

ID:	134191
PubChem CID:	51660809
Reduced:	FO3N4H20C23 (1)
Stoich.:	AB3C4D20E23 (1)
Weight, g/mol:	448.167259
ΔH_f, kcal/mol:	-82.3
Dipole, Da:	10.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.020556
Charge, e:	1

Chem-info

IUPAC name:

2-(4-fluorophenoxy)-N-[4-methyl-3-[(8-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methoxy]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)NC2=CC(=CC=C2)F)OCC3=CC(=O)[N+]4=CC=CC=C4N3

DOS

IR

Vibrations