Geometry & MOs

Info

ID:	166778
PubChem CID:	74732932
Reduced:	N3O4C27H28 (1)
Stoich.:	A3B4C27D28 (1)
Weight, g/mol:	380.08826
ΔH_f, kcal/mol:	-74.04
Dipole, Da:	3.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789587
Charge, e:	-1

Chem-info

IUPAC name:

1-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2,6-dioxopyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)CC(C2=O)[N+]3=C(NCC3)C4CCC(=CC5=CC=C(C=C5)OC)C4=O

DOS

IR

Vibrations