Geometry & MOs

Info

ID:	191666
PubChem CID:	78174390
Reduced:	ClO3N4C14H15 (1)
Stoich.:	AB3C4D14E15 (1)
Weight, g/mol:	285.098765
ΔH_f, kcal/mol:	-38.96
Dipole, Da:	6.69
IP(EA), eV:	-9.5(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(C(C(=O)NN1)Cl)NN=C(C=CC(=O)O)C2=CC=CC=C2

DOS

IR

Vibrations