Geometry & MOs

Info

ID:	64397
PubChem CID:	29199504
Reduced:	ClN2S2O5C18H21 (1)
Stoich.:	AB2C2D5E18F21 (1)
Weight, g/mol:	427.216772
ΔH_f, kcal/mol:	-176.21
Dipole, Da:	2.48
IP(EA), eV:	-8.81(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C1=CC=CC=C1)C(=O)[C@@H](CCS(=O)(=O)C)NS(=O)(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations