Geometry & MOs

Info

ID:	335343
PubChem CID:	127254205
Reduced:	N2O4C19H28 (1)
Stoich.:	A2B4C19D28 (1)
Weight, g/mol:	317.199094
ΔH_f, kcal/mol:	-165.77
Dipole, Da:	4.76
IP(EA), eV:	-8.37(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1R)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@H]2C3CCCCC3(CCN2CC(=O)N)O)OC

DOS

IR

Vibrations