Geometry & MOs

Info

ID:	191625
PubChem CID:	78169699
Reduced:	N2O3H17C20 (1)
Stoich.:	A2B3C17D20 (1)
Weight, g/mol:	292.072703
ΔH_f, kcal/mol:	14.03
Dipole, Da:	13.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.881311
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-1,3-dimethyl-7-phenyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[NH+]2C=C3C(=CC=NC3=O)C4=CC=CC=C42)OC

DOS

IR

Vibrations