Geometry & MOs

Info

ID:	166843
PubChem CID:	74742614
Reduced:	N3O3C24H26 (1)
Stoich.:	A3B3C24D26 (1)
Weight, g/mol:	500.167774
ΔH_f, kcal/mol:	-17.01
Dipole, Da:	5.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097565
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-2-phenylethyl]benzenesulfonamide

Drug info:

PubChemData

Smile

CN1C=CC=C1C2CCC[NH+]2CC(=O)NC3=C(C=C4C5=CC=CC=C5OC4=C3)OC

DOS

IR

Vibrations