Geometry & MOs

Info

ID:

179897

PubChem CID:

76552368

Reduced:

O3N7C22H34 (1)

Stoich.:

A3B7C22D34 (1)

Weight, g/mol:

523.254317

ΔHf, kcal/mol:

-91.12

Dipole, Da:

3.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.837185

Charge, e:

 0

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)-2-oxoethyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC(=CCN1C2C(=NC1=[N+]3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)N4CCCC4)C)C

DOS

IR

Vibrations