Geometry & MOs

Info

ID:	63139
PubChem CID:	26744376
Reduced:	FO2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	346.19308
ΔH_f, kcal/mol:	34.01
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837028
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-1-(cyclohexylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]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)C#N)O

DOS

IR

Vibrations