Geometry & MOs

Info

ID:	191667
PubChem CID:	78174547
Reduced:	O3N4H13C14 (1)
Stoich.:	A3B4C13D14 (1)
Weight, g/mol:	299.114415
ΔH_f, kcal/mol:	-33.54
Dipole, Da:	2.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801606
Charge, e:	1

Chem-info

IUPAC name:

8-[methoxy(phenyl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)CC3=CC(=CC=C3)O

DOS

IR

Vibrations