Geometry & MOs

Info

ID:	14148
PubChem CID:	405162
Reduced:	N4O4C11H11 (1)
Stoich.:	A4B4C11D11 (1)
Weight, g/mol:	263.07803
ΔH_f, kcal/mol:	28.67
Dipole, Da:	10.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808415
Charge, e:	1

Chem-info

IUPAC name:

3-[4-(azetidin-1-yl)-3-nitrophenyl]-2H-oxadiazol-3-ium-5-one

Drug info:

PubChemData

Smile

C1CN(C1)C2=C(C=C(C=C2)[N+]3=CC(=O)ON3)[N+](=O)[O-]

DOS

IR

Vibrations