Geometry & MOs

Info

ID:	63138
PubChem CID:	26744373
Reduced:	N3O3F4H17C20 (1)
Stoich.:	A3B3C4D17E20 (1)
Weight, g/mol:	365.141379
ΔH_f, kcal/mol:	-220.31
Dipole, Da:	3.57
IP(EA), eV:	-9.56(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[[(2S,4R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-hydroxypyrrolidin-1-ium-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations