Geometry & MOs

Info

ID:	64387
PubChem CID:	29199442
Reduced:	ClSO3N4C22H28 (1)
Stoich.:	ABC3D4E22F28 (1)
Weight, g/mol:	457.227337
ΔH_f, kcal/mol:	-29.01
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752283
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)[C@@H](CNS(=O)(=O)C2=C(C=CC(=C2)Cl)OC)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations