Geometry & MOs

Info

ID:	193739
PubChem CID:	78433922
Reduced:	O3N4C24H27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	416.175636
ΔH_f, kcal/mol:	-19.92
Dipole, Da:	29.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758810
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(1-pyridin-3-ylethylideneamino)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=O)C(C(=O)NC2=O)C=NC3CC[NH+](CC3)CC4=CC=CC=C4

DOS

IR

Vibrations