Geometry & MOs

Info

ID:	41344
PubChem CID:	8145695
Reduced:	N3O3C21H23 (1)
Stoich.:	A3B3C21D23 (1)
Weight, g/mol:	406.117156
ΔH_f, kcal/mol:	-59.84
Dipole, Da:	6.02
IP(EA), eV:	-8.8(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2CCCN2CC3=NC(=O)C4=CC=CC=C4N3)OC

DOS

IR

Vibrations