Geometry & MOs

Info

ID:

7017

PubChem CID:

70985

Reduced:

NO2C9H12 (1)

Stoich.:

AB2C9D12 (1)

Weight, g/mol:

166.086804

ΔHf, kcal/mol:

-63.65

Dipole, Da:

4.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.855159

Charge, e:

 1

Chem-info

IUPAC name:

methyl 1-ethylpyridin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CC[N+]1=CC=C(C=C1)C(=O)OC

DOS

IR

Vibrations