Geometry & MOs

Info

ID:	42346
PubChem CID:	8149459
Reduced:	OSN4C21H24 (1)
Stoich.:	ABC4D21E24 (1)
Weight, g/mol:	326.106015
ΔH_f, kcal/mol:	10.77
Dipole, Da:	4.55
IP(EA), eV:	-7.95(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(4-chlorophenyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=CC=C(C=C2)NCC3=NC4=C(C5=C(S4)CCC5)C(=O)N3

DOS

IR

Vibrations