Geometry & MOs

Info

ID:	31968
PubChem CID:	3726011
Reduced:	BrNO3C20H20 (1)
Stoich.:	ABC3D20E20 (1)
Weight, g/mol:	440.11928
ΔH_f, kcal/mol:	-98.42
Dipole, Da:	2.44
IP(EA), eV:	-8.94(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)C(=O)CC2(C3=C(C=CC(=C3)Br)NC2=O)O)C)C

DOS

IR

Vibrations