Geometry & MOs

Info

ID:	41399
PubChem CID:	8145813
Reduced:	O2N3C21H25 (1)
Stoich.:	A2B3C21D25 (1)
Weight, g/mol:	401.101658
ΔH_f, kcal/mol:	-35.46
Dipole, Da:	7.85
IP(EA), eV:	-9.39(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC/C(=N/NC(=O)CC(=O)NCCC1=CC=CC=C1)/CC2=CC=CC=C2

DOS

IR

Vibrations