Geometry & MOs

Info

ID:	402793
PubChem CID:	135057293
Reduced:	NOH6C8 (1)
Stoich.:	ABC6D8 (1)
Weight, g/mol:	226.084124
ΔH_f, kcal/mol:	64.83
Dipole, Da:	3.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775573
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(6-methoxy-2-methyl-6-oxohex-4-yn-3-yl)oxyprop-2-enoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C#N)[O-]

DOS

IR

Vibrations