Geometry & MOs

Info

ID:	335262
PubChem CID:	127254123
Reduced:	NO2C9H12 (2)
Stoich.:	AB2C9D12 (2)
Weight, g/mol:	409.225308
ΔH_f, kcal/mol:	-153.03
Dipole, Da:	5.67
IP(EA), eV:	-8.78(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2(CCN([C@H](C2C1)C3=CC4=C(C=C3)OCO4)CC(=O)N)O

DOS

IR

Vibrations