Geometry & MOs

Info

ID:

409955

PubChem CID:

135082742

Reduced:

CuCl2N2O10C17H30 (1)

Stoich.:

AB2C2D10E17F30 (1)

Weight, g/mol:

650.115128

ΔHf, kcal/mol:

-100.69

Dipole, Da:

10.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769496

Charge, e:

 0

Chem-info

IUPAC name:

(3aS)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

Drug info:

PubChemData

Smile

CC(C)(C)[C@H]1COC(=N1)C(C)(C)C2=N[C@H](CO2)C(C)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Cu+2]

DOS

IR

Vibrations