Geometry & MOs

Info

ID:	192007
PubChem CID:	78213259
Reduced:	FO4N5C26H30 (1)
Stoich.:	AB4C5D26E30 (1)
Weight, g/mol:	392.119264
ΔH_f, kcal/mol:	-85.04
Dipole, Da:	3.85
IP(EA), eV:	-8.39(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2C3C(NNC3OC(=C2C#N)N)C4=CC=C(C=C4)F)OCCN5CCOCC5

DOS

IR

Vibrations