Geometry & MOs

Info

ID:	63136
PubChem CID:	26744370
Reduced:	FO2N3C19H19 (1)
Stoich.:	AB2C3D19E19 (1)
Weight, g/mol:	424.128429
ΔH_f, kcal/mol:	-2.01
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.985169
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-ium-3-ol

Drug info:

PubChemData

Smile

C1[C@H](C[NH+]([C@@H]1C2=NC(=NO2)C3=CC=C(C=C3)F)CC4=CC=CC=C4)O

DOS

IR

Vibrations