Geometry & MOs

Info

ID:	165542
PubChem CID:	74563208
Reduced:	SN2O2C23H33 (1)
Stoich.:	AB2C2D23E33 (1)
Weight, g/mol:	430.164592
ΔH_f, kcal/mol:	-52.83
Dipole, Da:	2.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914818
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC(CS(=O)(=O)C2=CC3=CC=CC=C3C=C2)N4CCCCC4

DOS

IR

Vibrations