Geometry & MOs

Info

ID:	133407
PubChem CID:	51522177
Reduced:	N3O6C21H22 (1)
Stoich.:	A3B6C21D22 (1)
Weight, g/mol:	280.097368
ΔH_f, kcal/mol:	-138.36
Dipole, Da:	6.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.566201
Charge, e:	-1

Chem-info

IUPAC name:

(E)-4-anilino-1-(4-methylphenyl)-3,4-dioxobut-1-en-1-olate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=N\NC2=CC=CC=C2C(=O)[O-])OCC(=O)N3CCOCC3

DOS

IR

Vibrations