Geometry & MOs

Info

ID:	335227
PubChem CID:	127254088
Reduced:	NO4C19H27 (1)
Stoich.:	AB4C19D27 (1)
Weight, g/mol:	331.214744
ΔH_f, kcal/mol:	-177.47
Dipole, Da:	2.16
IP(EA), eV:	-8.97(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1[C@H]2C3CCCCC3(CCN2C(=O)OC)O

DOS

IR

Vibrations