Geometry & MOs

Info

ID:	165652
PubChem CID:	74579874
Reduced:	ClON4C25H30 (1)
Stoich.:	ABC4D25E30 (1)
Weight, g/mol:	432.159113
ΔH_f, kcal/mol:	67.99
Dipole, Da:	2.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752524
Charge, e:	1

Chem-info

IUPAC name:

2-(2-chlorophenyl)-5-[phenyl-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

C1CCC(CC1)[NH+]2CCN(CC2)C(C3=CC=CC=C3)C4=NN=C(O4)C5=CC=CC=C5Cl

DOS

IR

Vibrations