Geometry & MOs

Info

ID:	169559
PubChem CID:	75120260
Reduced:	N4O4C19H20 (1)
Stoich.:	A4B4C19D20 (1)
Weight, g/mol:	414.188977
ΔH_f, kcal/mol:	7.78
Dipole, Da:	7.18
IP(EA), eV:	-9.76(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

C1CC1C2=NN=C(O2)C3CCN(CC3)C(=O)C=CC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations