Geometry & MOs

Info

ID:	63127
PubChem CID:	26744319
Reduced:	O4N5H19C21 (1)
Stoich.:	A4B5C19D21 (1)
Weight, g/mol:	411.117883
ΔH_f, kcal/mol:	45.6
Dipole, Da:	4.02
IP(EA), eV:	-8.47(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H](CN([C@@H]1C2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CNC5=CC=CC=C54)O

DOS

IR

Vibrations