Geometry & MOs

Info

ID:	134210
PubChem CID:	51662976
Reduced:	Br2N2O4H11C17 (1)
Stoich.:	A2B2C4D11E17 (1)
Weight, g/mol:	420.115973
ΔH_f, kcal/mol:	-31.02
Dipole, Da:	2.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.027204
Charge, e:	-1

Chem-info

IUPAC name:

(5E)-1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-olate

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1)/C=C\2/C(=O)NN(C2=O)C3=CC=CC=C3)Br)Br)[O-]

DOS

IR

Vibrations