Geometry & MOs

Info

ID:

127616

PubChem CID:

51008480

Reduced:

N2S2O45C69H100 (1)

Stoich.:

A2B2C45D69E100 (1)

Weight, g/mol:

231.162314

ΔHf, kcal/mol:

-1930.78

Dipole, Da:

10.85

IP(EA), eV:

 -8.98(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-3-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC[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)CO)CO)CO)COC(=O)CNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)CO)CO)O)O

DOS

IR

Vibrations