Geometry & MOs

Info

ID:	173790
PubChem CID:	75683432
Reduced:	N3O3C23H28 (1)
Stoich.:	A3B3C23D28 (1)
Weight, g/mol:	408.192331
ΔH_f, kcal/mol:	-50.91
Dipole, Da:	4.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.208891
Charge, e:	1

Chem-info

IUPAC name:

[4-[3-(4-benzylpiperazin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

Drug info:

PubChemData

Smile

CC1CC2=CC=CC=C2N1C(=O)CN3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations