Geometry & MOs

Info

ID:

132740

PubChem CID:

51411266

Reduced:

O4C8H9 (1)

Stoich.:

A4B8C9 (1)

Weight, g/mol:

278.129337

ΔHf, kcal/mol:

-86.13

Dipole, Da:

1.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.852886

Charge, e:

 1

Chem-info

IUPAC name:

4-[[(3-prop-2-enyl-1H-benzimidazol-3-ium-2-yl)amino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(=C)C(=O)/C(=C\C(=O)[O-])/OC

DOS

IR

Vibrations