Geometry & MOs

Info

ID:	63052
PubChem CID:	26744157
Reduced:	N4O5C20H21 (1)
Stoich.:	A4B5C20D21 (1)
Weight, g/mol:	396.14337
ΔH_f, kcal/mol:	-1.96
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906232
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3C[C@H](C[NH+]3CC4=CC=C(C=C4)[N+](=O)[O-])O

DOS

IR

Vibrations