Geometry & MOs

Info

ID:	174988
PubChem CID:	75842194
Reduced:	SN4O6C16H18 (1)
Stoich.:	AB4C6D16E18 (1)
Weight, g/mol:	405.144191
ΔH_f, kcal/mol:	-135.42
Dipole, Da:	8.86
IP(EA), eV:	-10.02(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-chloro-2-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethylamino]-N-ethylbenzamide

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CC1N2C(=O)CCC(=N2)C(=O)NCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations