Geometry & MOs

Info

ID:	267810
PubChem CID:	103589672
Reduced:	BrClO3H5N5C9 (1)
Stoich.:	ABC3D5E5F9 (1)
Weight, g/mol:	349.9763
ΔH_f, kcal/mol:	44.85
Dipole, Da:	3.36
IP(EA), eV:	-10.48(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-bromo-5-nitrophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

Drug info:

PubChemData

Smile

C1=C(C=C(C=C1OC2=NC(=NC(=N2)N)Cl)Br)[N+](=O)[O-]

DOS

IR

Vibrations