Geometry & MOs

Info

ID:	41206
PubChem CID:	8145454
Reduced:	NC12H12 (2)
Stoich.:	AB12C12 (2)
Weight, g/mol:	408.16582
ΔH_f, kcal/mol:	70.57
Dipole, Da:	0.32
IP(EA), eV:	-8.84(0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2CC3=CC4=C(CN(C4)C5=CC=CC=C5C)C=C3C2

DOS

IR

Vibrations