Geometry & MOs

Info

ID:	174265
PubChem CID:	75746043
Reduced:	SN3O3C23H30 (1)
Stoich.:	AB3C3D23E30 (1)
Weight, g/mol:	400.169488
ΔH_f, kcal/mol:	-52.36
Dipole, Da:	2.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752682
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CC[NH+](CC3)CCC4=CC=CS4

DOS

IR

Vibrations