Geometry & MOs

Info

ID:

7228

PubChem CID:

71641

Reduced:

NO2C12H13 (2)

Stoich.:

AB2C12D13 (2)

Weight, g/mol:

406.189257

ΔHf, kcal/mol:

-104.55

Dipole, Da:

2.59

IP(EA), eV:

 -8.32(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)OC(=O)C6=CN=CC=C6

DOS

IR

Vibrations