Geometry & MOs

Info

ID:	205723
PubChem CID:	80143716
Reduced:	BrN3O4H10C11 (1)
Stoich.:	AB3C4D10E11 (1)
Weight, g/mol:	335.96804
ΔH_f, kcal/mol:	-16.76
Dipole, Da:	9.72
IP(EA), eV:	-9.45(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(2-bromophenyl)-6-methoxy-7H-purine-8-thione

Drug info:

PubChemData

Smile

COCC1=C(C(=O)N(N1)C2=CC(=CC=C2)[N+](=O)[O-])Br

DOS

IR

Vibrations