Geometry & MOs

Info

ID:	175129
PubChem CID:	75859068
Reduced:	O3N4C27H28 (1)
Stoich.:	A3B4C27D28 (1)
Weight, g/mol:	447.214464
ΔH_f, kcal/mol:	-52.61
Dipole, Da:	4.74
IP(EA), eV:	-8.88(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(=O)NC2=CC=CC=C2N1C(=O)CNC3=CC=CC=C3C(=O)NCC4=CC=C(C=C4)C

DOS

IR

Vibrations