Geometry & MOs

Info

ID:	63144
PubChem CID:	26744404
Reduced:	FSO2N3C17H17 (1)
Stoich.:	ABC2D3E17F17 (1)
Weight, g/mol:	353.153955
ΔH_f, kcal/mol:	3.22
Dipole, Da:	5.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.974913
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H](C[NH+]([C@@H]1C2=NC(=NO2)C3=CC=C(C=C3)F)CC4=CC=CS4)O

DOS

IR

Vibrations