Geometry & MOs

Info

ID:	173791
PubChem CID:	75683664
Reduced:	N3O4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	338.127144
ΔH_f, kcal/mol:	-98.33
Dipole, Da:	5.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756912
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)OC1=CC=C(C=C1)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations