Geometry & MOs

Info

ID:	140338
PubChem CID:	52684686
Reduced:	N3O4C23H30 (1)
Stoich.:	A3B4C23D30 (1)
Weight, g/mol:	427.234531
ΔH_f, kcal/mol:	-43.86
Dipole, Da:	7.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002983
Charge, e:	1

Chem-info

IUPAC name:

N-[4-(4-benzylpiperazin-1-ium-1-yl)butyl]-2-(3-nitrophenoxy)acetamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CC2=CC=C(C=C2)CNC(=O)COC3=CC=C(C=C3)[N+](=O)[O-])C

DOS

IR

Vibrations