Geometry & MOs

Info

ID:	63149
PubChem CID:	26744414
Reduced:	FN4O4H18C19 (1)
Stoich.:	AB4C4D18E19 (1)
Weight, g/mol:	380.141045
ΔH_f, kcal/mol:	-29.28
Dipole, Da:	6.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.971293
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-1-(1-benzofuran-2-ylmethyl)-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[N+](=O)[O-])O

DOS

IR

Vibrations