Geometry & MOs

Info

ID:

411410

PubChem CID:

135084233

Reduced:

O3N4H5C9 (1)

Stoich.:

A3B4C5D9 (1)

Weight, g/mol:

281.00514

ΔHf, kcal/mol:

-9.9

Dipole, Da:

5.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.912746

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-1-(4-bromophenyl)but-3-enylideneamino] acetate

Drug info:

PubChemData

Smile

C1=CC(=NC2=C1C(=O)C(=CN2)[N+]#N)C(=O)O

DOS

IR

Vibrations