Geometry & MOs

Info

ID:	205724
PubChem CID:	80144525
Reduced:	BrOSN4H9C12 (1)
Stoich.:	ABCD4E9F12 (1)
Weight, g/mol:	310.009138
ΔH_f, kcal/mol:	48.68
Dipole, Da:	3.06
IP(EA), eV:	-8.62(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(2-chloro-4-fluorophenyl)-6-methoxy-7H-purine-8-thione

Drug info:

PubChemData

Smile

COC1=NC=NC2=C1NC(=S)N2C3=CC=CC=C3Br

DOS

IR

Vibrations