Geometry & MOs

Info

ID:	192830
PubChem CID:	78317639
Reduced:	ClO5N6C15H15 (1)
Stoich.:	AB5C6D15E15 (1)
Weight, g/mol:	503.04856
ΔH_f, kcal/mol:	-64.87
Dipole, Da:	5.12
IP(EA), eV:	-9.8(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[(3-bromophenyl)methyl]-8-(4-chloro-3,5-dimethylphenoxy)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C2C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations