Geometry & MOs

Info

ID:	63067
PubChem CID:	26744183
Reduced:	F3N3O4C21H21 (1)
Stoich.:	A3B3C4D21E21 (1)
Weight, g/mol:	429.192666
ΔH_f, kcal/mol:	-173.02
Dipole, Da:	20.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767243
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-1-ium-3-ol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3C[C@H](C[NH+]3CC4=CC(=CC=C4)OC(F)(F)F)O

DOS

IR

Vibrations