Geometry & MOs

Info

ID:	41231
PubChem CID:	8145501
Reduced:	N3O3C22H25 (1)
Stoich.:	A3B3C22D25 (1)
Weight, g/mol:	405.095213
ΔH_f, kcal/mol:	-60.22
Dipole, Da:	6.89
IP(EA), eV:	-8.52(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=NC(=O)C2=CC=CC=C2N1)N3CCC[C@H]3C4=C(C=CC(=C4)OC)OC

DOS

IR

Vibrations