Geometry & MOs

Info

ID:	166263
PubChem CID:	74658706
Reduced:	ClO2N3C25H28 (1)
Stoich.:	AB2C3D25E28 (1)
Weight, g/mol:	472.255994
ΔH_f, kcal/mol:	-19.63
Dipole, Da:	4.27
IP(EA), eV:	-8.8(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOCC1=CC=CC=C1CNC(=O)C=CC2=C(N(N=C2C)CC3=CC=CC=C3Cl)C

DOS

IR

Vibrations