Geometry & MOs

Info

ID:	192571
PubChem CID:	78286880
Reduced:	SN3O3C22H28 (1)
Stoich.:	AB3C3D22E28 (1)
Weight, g/mol:	454.075893
ΔH_f, kcal/mol:	-54.08
Dipole, Da:	7.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757349
Charge, e:	1

Chem-info

IUPAC name:

N-(2,3-dichlorophenyl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C=CC3=CC=CC=C3

DOS

IR

Vibrations