Geometry & MOs

Info

ID:	41212
PubChem CID:	8145469
Reduced:	FSN6C18H21 (1)
Stoich.:	ABC6D18E21 (1)
Weight, g/mol:	362.18147
ΔH_f, kcal/mol:	57.74
Dipole, Da:	4.57
IP(EA), eV:	-8.48(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN(C(=S)N12)CN3CCN(CC3)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations