Geometry & MOs

Info

ID:	63063
PubChem CID:	26744177
Reduced:	N3O4C22H22 (1)
Stoich.:	A3B4C22D22 (1)
Weight, g/mol:	391.153206
ΔH_f, kcal/mol:	-13.47
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.917123
Charge, e:	0

Chem-info

IUPAC name:

(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3C[C@H](C[NH+]3CC4=CC5=CC=CC=C5O4)O

DOS

IR

Vibrations