Geometry & MOs

Info

ID:

10767

PubChem CID:

107803

Reduced:

NO4C21H25 (1)

Stoich.:

AB4C21D25 (1)

Weight, g/mol:

355.178358

ΔHf, kcal/mol:

-57.3

Dipole, Da:

13.62

IP(EA), eV:

 -8.31(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate

Drug info:

PubChemData

Smile

C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)O)O4)[O-])CC6CC6

DOS

IR

Vibrations