Geometry & MOs

Info

ID:

82500

PubChem CID:

49856107

Reduced:

CuO4H6C8 (1)

Stoich.:

AB4C6D8 (1)

Weight, g/mol:

424.232185

ΔHf, kcal/mol:

-78.5

Dipole, Da:

4.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.798638

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C(=O)[O-])[O-].[Cu+2]

DOS

IR

Vibrations