Geometry & MOs

Info

ID:

85323

PubChem CID:

49873816

Reduced:

CuN2O4C14H14 (1)

Stoich.:

AB2C4D14E14 (1)

Weight, g/mol:

498.278347

ΔHf, kcal/mol:

55.2

Dipole, Da:

5.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.429698

Charge, e:

 0

Chem-info

IUPAC name:

(1R,8S,9R)-8-[(1R,8S,9R)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)O)N=O.CC1=CC(=C(C=C1)O)N=O.[Cu]

DOS

IR

Vibrations