Geometry & MOs

Info

ID:	63132
PubChem CID:	26744346
Reduced:	O4N5C22H22 (1)
Stoich.:	A4B5C22D22 (1)
Weight, g/mol:	356.123303
ΔH_f, kcal/mol:	54.4
Dipole, Da:	6.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.971980
Charge, e:	0

Chem-info

IUPAC name:

(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)C[NH+]3C[C@@H](C[C@H]3C4=NC(=NO4)C5=CC(=CC=C5)[N+](=O)[O-])O

DOS

IR

Vibrations