Geometry & MOs

Info

ID:	184990
PubChem CID:	77238590
Reduced:	F2O2N4C23H30 (1)
Stoich.:	A2B2C4D23E30 (1)
Weight, g/mol:	556.238723
ΔH_f, kcal/mol:	-144.92
Dipole, Da:	3.84
IP(EA), eV:	-9.4(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[2-(4-chlorophenoxy)propyl]-8-[3-(1,3-thiazol-2-ylmethylamino)-1-adamantyl]-2,3,4,5,7,8-hexahydro-1H-purin-6-one

Drug info:

PubChemData

Smile

CCCC1C2CC3CC1C(C3)(C2)C4NC5C(N4)NC(NC5=O)OC6=CC(=C(C=C6)F)F

DOS

IR

Vibrations