Geometry & MOs

Info

ID:	64346
PubChem CID:	29199217
Reduced:	SO3N4C23H30 (1)
Stoich.:	AB3C4D23E30 (1)
Weight, g/mol:	444.170551
ΔH_f, kcal/mol:	-57.65
Dipole, Da:	5.9
IP(EA), eV:	-8.28(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethyl]-3-nitrobenzenesulfonamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N4CCN(CC4)C

DOS

IR

Vibrations