Geometry & MOs

Info

ID:	40522
PubChem CID:	8144269
Reduced:	O3N4C21H28 (1)
Stoich.:	A3B4C21D28 (1)
Weight, g/mol:	397.169822
ΔH_f, kcal/mol:	-95.79
Dipole, Da:	2.31
IP(EA), eV:	-8.47(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[(4-methoxyphenyl)methyl]-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CN3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations