Geometry & MOs

Info

ID:	63129
PubChem CID:	26744341
Reduced:	N4O7C22H24 (1)
Stoich.:	A4B7C22D24 (1)
Weight, g/mol:	319.14063
ΔH_f, kcal/mol:	-85.1
Dipole, Da:	5.23
IP(EA), eV:	-8.85(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-1-ium-3-ol

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)CN2C[C@@H](C[C@H]2C3=NC(=NO3)C4=CC(=CC=C4)[N+](=O)[O-])O)OC)OC

DOS

IR

Vibrations