Geometry & MOs

Info

ID:

127971

PubChem CID:

51025186

Reduced:

NNaO21C31H44 (2)

Stoich.:

ABC21D31E44 (2)

Weight, g/mol:

328.142307

ΔHf, kcal/mol:

-1947.78

Dipole, Da:

39.65

IP(EA), eV:

 -7.92(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methylamino]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)[O-])NC[C@H]2[C@H]3[C@H]([C@@H]([C@@H](O2)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@H]([C@H]([C@@H]9O)O)O[C@H]1[C@@H](O[C@@H](O3)[C@H]([C@@H]1O)O)CO)CNC1=CC=CC=C1C(=O)[O-])CO)CO)CO)CO)CO)O)O.[Na+].[Na+]

DOS

IR

Vibrations