Geometry & MOs

Info

ID:	41073
PubChem CID:	8145210
Reduced:	NOH11C14 (2)
Stoich.:	ABC11D14 (2)
Weight, g/mol:	388.217107
ΔH_f, kcal/mol:	66.65
Dipole, Da:	2.66
IP(EA), eV:	-8.22(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-ethoxyphenyl)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

C1[C@@H](N(N=C1C2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations