Geometry & MOs

Info

ID:	335242
PubChem CID:	127254103
Reduced:	NO7C29H37 (1)
Stoich.:	AB7C29D37 (1)
Weight, g/mol:	409.225308
ΔH_f, kcal/mol:	-236.21
Dipole, Da:	4.47
IP(EA), eV:	-8.59(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations