Geometry & MOs

Info

ID:	166780
PubChem CID:	74732934
Reduced:	N4O4H21C24 (1)
Stoich.:	A4B4C21D24 (1)
Weight, g/mol:	452.136853
ΔH_f, kcal/mol:	31.72
Dipole, Da:	7.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.995317
Charge, e:	1

Chem-info

IUPAC name:

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)amino]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C[NH+]1CC(C(C12C3=CC=CC=C3NC2=O)C(=O)C4=CC=NC=C4)C5=CC(=CC=C5)[N+](=O)[O-]

DOS

IR

Vibrations