Geometry & MOs

Info

ID:	141288
PubChem CID:	52854508
Reduced:	SO2N4C26H29 (1)
Stoich.:	AB2C4D26E29 (1)
Weight, g/mol:	237.160303
ΔH_f, kcal/mol:	23.96
Dipole, Da:	4.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.058252
Charge, e:	1

Chem-info

IUPAC name:

N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(O1)[C@@H](CNC(=O)C2=CC=C(C=C2)SCC3=CN4C=CC=CC4=N3)[NH+]5CCCC5

DOS

IR

Vibrations