Geometry & MOs

Info

ID:	174266
PubChem CID:	75746044
Reduced:	SN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	404.119951
ΔH_f, kcal/mol:	-41.09
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752551
Charge, e:	1

Chem-info

IUPAC name:

1-(4-chlorophenyl)-3-[4-(2-thiophen-2-ylethyl)piperazin-4-ium-1-yl]pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CC[NH+](CC3)CCC4=CC=CS4

DOS

IR

Vibrations