Geometry & MOs

Info

ID:	335393
PubChem CID:	127254255
Reduced:	ClNO5C31H36 (1)
Stoich.:	ABC5D31E36 (1)
Weight, g/mol:	452.267508
ΔH_f, kcal/mol:	-201.83
Dipole, Da:	9.93
IP(EA), eV:	-9.05(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=CC(=O)OC2=C1C=CC(=C2C)OC(C)C(=O)N3CCC4(CCCCC4[C@@H]3C5=CC=C(C=C5)Cl)O

DOS

IR

Vibrations