Geometry & MOs

Info

ID:	136553
PubChem CID:	52062109
Reduced:	ClO2N5C18H24 (1)
Stoich.:	AB2C5D18E24 (1)
Weight, g/mol:	439.234531
ΔH_f, kcal/mol:	-23.49
Dipole, Da:	3.79
IP(EA), eV:	-9.33(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(2-methylphenyl)-5-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

CCCNC(=O)CN1CCN(CC1)CC2=NN=C(O2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations