Geometry & MOs

Info

ID:	41109
PubChem CID:	8145267
Reduced:	SO2N4H18C21 (1)
Stoich.:	AB2C4D18E21 (1)
Weight, g/mol:	411.166845
ΔH_f, kcal/mol:	45.4
Dipole, Da:	9.97
IP(EA), eV:	-8.79(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=CC=CC=C2S1)N(C)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations