Geometry & MOs

Info

ID:	64383
PubChem CID:	29199426
Reduced:	ClSO2N4C22H28 (1)
Stoich.:	ABC2D4E22F28 (1)
Weight, g/mol:	463.157065
ΔH_f, kcal/mol:	2.73
Dipole, Da:	3.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752267
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations