Geometry & MOs

Info

ID:	63090
PubChem CID:	26744223
Reduced:	F3N3O3C17H21 (1)
Stoich.:	A3B3C3D17E21 (1)
Weight, g/mol:	365.197751
ΔH_f, kcal/mol:	-169.61
Dipole, Da:	21.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774976
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=NOC(=N1)[C@@H]2C[C@H](C[NH+]2CC3=CC(=CC=C3)OC(F)(F)F)O

DOS

IR

Vibrations