Geometry & MOs

Info

ID:

49858

PubChem CID:

11533971

Reduced:

SO4N5H27C29 (1)

Stoich.:

AB4C5D27E29 (1)

Weight, g/mol:

541.246438

ΔHf, kcal/mol:

-68.87

Dipole, Da:

11.07

IP(EA), eV:

 -8.42(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-(3-phenoxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

C1CS(=O)CCC1N2C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4

DOS

IR

Vibrations