Geometry & MOs

Info

ID:	195268
PubChem CID:	78667396
Reduced:	N4O4C21H27 (1)
Stoich.:	A4B4C21D27 (1)
Weight, g/mol:	398.195405
ΔH_f, kcal/mol:	-30.1
Dipole, Da:	16.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.933075
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)C(C)C(=O)NC3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations