Geometry & MOs

Info

ID:

85313

PubChem CID:

49873703

Reduced:

F2O15C24H32 (1)

Stoich.:

A2B15C24D32 (1)

Weight, g/mol:

401.094934

ΔHf, kcal/mol:

-785.67

Dipole, Da:

3.16

IP(EA), eV:

 -10.51(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5R)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)F)F)OC(=O)C)OC(=O)C

DOS

IR

Vibrations