Geometry & MOs

Info

ID:	64347
PubChem CID:	29199227
Reduced:	SO4N5C21H26 (1)
Stoich.:	AB4C5D21E26 (1)
Weight, g/mol:	457.178376
ΔH_f, kcal/mol:	18.0
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752165
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-2-(1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations