Geometry & MOs

Info

ID:

164598

PubChem CID:

74423697

Reduced:

BrON6C13H16 (1)

Stoich.:

ABC6D13E16 (1)

Weight, g/mol:

395.04673

ΔHf, kcal/mol:

58.39

Dipole, Da:

2.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.869234

Charge, e:

 1

Chem-info

IUPAC name:

3-(7-bromo-5-oxo-9-pentyl-[1,2,4]triazolo[4,3-a]purin-9-ium-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CCCCC[N+]1=C2C(=NC(=N2)Br)C(=O)N3C1=NN=C3CC

DOS

IR

Vibrations