Geometry & MOs

Info

ID:	63054
PubChem CID:	26744159
Reduced:	O3N4C19H21 (1)
Stoich.:	A3B4C19D21 (1)
Weight, g/mol:	352.153541
ΔH_f, kcal/mol:	10.27
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.908897
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3C[C@H](C[NH+]3CC4=CC=CC=N4)O

DOS

IR

Vibrations