Geometry & MOs

Info

ID:

219607

PubChem CID:

85149464

Reduced:

NO3H14C19 (2)

Stoich.:

AB3C14D19 (2)

Weight, g/mol:

609.345424

ΔHf, kcal/mol:

-38.76

Dipole, Da:

3.18

IP(EA), eV:

 -7.88(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-adamantyl)-2-[[3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethanone

Drug info:

PubChemData

Smile

COC(C1=CC=C(C=C1)O)C2(C3=C(C4=CC=CC=C4N3)C(=C5C6=C(C(=CC7=CC=C(C=C7)O)C5=O)NC8=CC=CC=C86)C2=O)OC

DOS

IR

Vibrations