Geometry & MOs

Info

ID:	335356
PubChem CID:	127254218
Reduced:	NO5C25H31 (1)
Stoich.:	AB5C25D31 (1)
Weight, g/mol:	400.272593
ΔH_f, kcal/mol:	-177.71
Dipole, Da:	5.35
IP(EA), eV:	-8.8(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2C3CCCCC3(CCN2C(=O)C4=CC=CC=C4OC)O)OC

DOS

IR

Vibrations