Geometry & MOs

Info

ID:	188584
PubChem CID:	77738190
Reduced:	FNOSC24H24 (1)
Stoich.:	ABCDE24F24 (1)
Weight, g/mol:	451.292045
ΔH_f, kcal/mol:	-10.64
Dipole, Da:	1.73
IP(EA), eV:	-8.76(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(10,11-dihydroxyundecyl)-7-(2,2-dimethylbutanoyl)-3-methyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1CCC(C1C(C2=CC=C(S2)C=CC3=CC=C(C=C3)F)O)C4=CC=CC=C4

DOS

IR

Vibrations