Geometry & MOs

Info

ID:	64211
PubChem CID:	29198500
Reduced:	SN3O4C24H31 (1)
Stoich.:	AB3C4D24E31 (1)
Weight, g/mol:	441.208613
ΔH_f, kcal/mol:	-98.38
Dipole, Da:	2.79
IP(EA), eV:	-8.15(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethyl]-[2-(4-methoxyphenyl)ethylsulfonyl]azanide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CS(=O)(=O)[N-]C[C@@H](C2=CNC3=CC=CC=C32)[NH+]4CCCCC4)OC

DOS

IR

Vibrations