Geometry & MOs

Info

ID:	41400
PubChem CID:	8145814
Reduced:	ClN4O4H18C19 (1)
Stoich.:	AB4C4D18E19 (1)
Weight, g/mol:	400.093833
ΔH_f, kcal/mol:	-15.14
Dipole, Da:	10.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.928118
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-])C4=CC(=CC=C4)Cl

DOS

IR

Vibrations