Geometry & MOs

Info

ID:	64350
PubChem CID:	29199241
Reduced:	SO2N4C25H33 (1)
Stoich.:	AB2C4D25E33 (1)
Weight, g/mol:	433.173194
ΔH_f, kcal/mol:	0.84
Dipole, Da:	8.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752146
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)[C@H](CNS(=O)(=O)C2=CC3=C(CCCC3)C=C2)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations