Geometry & MOs

Info

ID:	63143
PubChem CID:	26744396
Reduced:	FO2N4C18H18 (1)
Stoich.:	AB2C4D18E18 (1)
Weight, g/mol:	346.102551
ΔH_f, kcal/mol:	7.93
Dipole, Da:	5.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.959625
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)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=CN=CC=C4)O

DOS

IR

Vibrations