Geometry & MOs

Info

ID:

176800

PubChem CID:

76101381

Reduced:

SO3C11H14 (2)

Stoich.:

AB3C11D14 (2)

Weight, g/mol:

689.417263

ΔHf, kcal/mol:

-238.84

Dipole, Da:

2.79

IP(EA), eV:

 -9.22(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[11-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)undecyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

Drug info:

PubChemData

Smile

C1C(C(C(C1=O)SCCCSCC(=O)O)C=CC(CC2=CC3=C(COC3)C=C2)O)O

DOS

IR

Vibrations