Geometry & MOs

Info

ID:

14149

PubChem CID:

405170

Reduced:

ClN3O4H5C8 (1)

Stoich.:

AB3C4D5E8 (1)

Weight, g/mol:

241.996858

ΔHf, kcal/mol:

10.65

Dipole, Da:

4.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.937511

Charge, e:

 1

Chem-info

IUPAC name:

3-(4-chloro-3-nitrophenyl)-2H-oxadiazol-3-ium-5-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[N+]2=CC(=O)ON2)[N+](=O)[O-])Cl

DOS

IR

Vibrations