Geometry & MOs

Info

ID:	166844
PubChem CID:	74742615
Reduced:	S2N3O4C25H30 (1)
Stoich.:	A2B3C4D25E30 (1)
Weight, g/mol:	462.185138
ΔH_f, kcal/mol:	-72.77
Dipole, Da:	8.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112688
Charge, e:	1

Chem-info

IUPAC name:

N-[1-(4-benzoylpiperazin-1-ium-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C(CNS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)CC4=CC=CC=C4

DOS

IR

Vibrations