Geometry & MOs

Info

ID:

167315

PubChem CID:

74808649

Reduced:

N4O4H5C8 (1)

Stoich.:

A4B4C5D8 (1)

Weight, g/mol:

340.166117

ΔHf, kcal/mol:

-37.92

Dipole, Da:

5.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.786869

Charge, e:

 1

Chem-info

IUPAC name:

3-(1,3-benzodioxol-5-yl)-5-[(6-methyl-2-prop-2-enyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

C1C(=C2C(=NC1=O)NC(=NC2=O)N)C(=O)[O-]

DOS

IR

Vibrations