Geometry & MOs

Info

ID:	64337
PubChem CID:	29199185
Reduced:	SO2N4C23H31 (1)
Stoich.:	AB2C4D23E31 (1)
Weight, g/mol:	427.216772
ΔH_f, kcal/mol:	5.12
Dipole, Da:	5.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752398
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)NC[C@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C)C

DOS

IR

Vibrations