Geometry & MOs

Info

ID:	63059
PubChem CID:	26744165
Reduced:	N3O4C18H24 (1)
Stoich.:	A3B4C18D24 (1)
Weight, g/mol:	345.168856
ΔH_f, kcal/mol:	-74.89
Dipole, Da:	1.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.032838
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3C[C@H](C[NH+]3C4CCOCC4)O

DOS

IR

Vibrations