Geometry & MOs

Info

ID:	335230
PubChem CID:	127254091
Reduced:	NO2C9H13 (2)
Stoich.:	AB2C9D13 (2)
Weight, g/mol:	404.267508
ΔH_f, kcal/mol:	-170.26
Dipole, Da:	8.0
IP(EA), eV:	-8.77(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)[C@H]2C3CCCCC3(CCN2CC(=O)N)O)O

DOS

IR

Vibrations