Geometry & MOs

Info

ID:	120714
PubChem CID:	50741698
Reduced:	BrNO2H12C17 (1)
Stoich.:	ABC2D12E17 (1)
Weight, g/mol:	228.013953
ΔH_f, kcal/mol:	-5.23
Dipole, Da:	2.47
IP(EA), eV:	-9.16(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methyl-8-methylsulfanyl-2-sulfanylidene-3H-purin-6-one

Drug info:

PubChemData

Smile

CC(=NC1=CC=CC=C1Br)C2=CC3=CC=CC=C3OC2=O

DOS

IR

Vibrations