Geometry & MOs

Info

ID:	194821
PubChem CID:	78593471
Reduced:	ClN5O5C16H21 (1)
Stoich.:	AB5C5D16E21 (1)
Weight, g/mol:	410.07867
ΔH_f, kcal/mol:	-177.02
Dipole, Da:	4.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.869390
Charge, e:	1

Chem-info

IUPAC name:

2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-(2-chloro-4,6-dimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC(=O)N3CCC(CC3)C(=O)OC)Cl

DOS

IR

Vibrations