Geometry & MOs

Info

ID:

67941

PubChem CID:

46507478

Reduced:

O2N3C15H16 (1)

Stoich.:

A2B3C15D16 (1)

Weight, g/mol:

331.144653

ΔHf, kcal/mol:

-26.52

Dipole, Da:

6.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.934017

Charge, e:

 1

Chem-info

IUPAC name:

N-benzyl-1-phenacylpyridin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)C2=CC=[N+](C=C2)CC(=O)N

DOS

IR

Vibrations