Geometry & MOs

Info

ID:	173686
PubChem CID:	75669055
Reduced:	ON2C19H21 (1)
Stoich.:	AB2C19D21 (1)
Weight, g/mol:	446.195893
ΔH_f, kcal/mol:	19.18
Dipole, Da:	4.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967177
Charge, e:	1

Chem-info

IUPAC name:

2-[3,7-bis(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide

Drug info:

PubChemData

Smile

C1CC(CC=C1)C(=O)NC2=CC=CC=[N+]2CC3=CC=CC=C3

DOS

IR

Vibrations