Geometry & MOs

Info

ID:

134160

PubChem CID:

51655898

Reduced:

N2O6H7C10 (1)

Stoich.:

A2B6C7D10 (1)

Weight, g/mol:

214.050418

ΔHf, kcal/mol:

-81.84

Dipole, Da:

2.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.783094

Charge, e:

 -1

Chem-info

IUPAC name:

(Z)-4-(3-ethynylanilino)-4-oxobut-2-enoate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1O)NC(=O)/C=C\C(=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations