Geometry & MOs

Info

ID:	63125
PubChem CID:	26744317
Reduced:	N4O4C21H22 (1)
Stoich.:	A4B4C21D22 (1)
Weight, g/mol:	406.151529
ΔH_f, kcal/mol:	17.66
Dipole, Da:	3.45
IP(EA), eV:	-9.39(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-1-(1H-indol-3-ylmethyl)-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol

Drug info:

PubChemData

Smile

C1[C@H](CN([C@@H]1C2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])CCCC4=CC=CC=C4)O

DOS

IR

Vibrations