Geometry & MOs

Info

ID:	64368
PubChem CID:	29199351
Reduced:	SO3N4C24H33 (1)
Stoich.:	AB3C4D24E33 (1)
Weight, g/mol:	457.227337
ΔH_f, kcal/mol:	-34.53
Dipole, Da:	1.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752239
Charge, e:	1

Chem-info

IUPAC name:

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethyl]-4-methoxy-3,5-dimethylbenzenesulfonamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C

DOS

IR

Vibrations