Geometry & MOs

Info

ID:	173405
PubChem CID:	75635552
Reduced:	O2N4C18H23 (1)
Stoich.:	A2B4C18D23 (1)
Weight, g/mol:	524.078001
ΔH_f, kcal/mol:	63.41
Dipole, Da:	16.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.858308
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC2NCC([NH+]2C)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations