Geometry & MOs

Info

ID:	335327
PubChem CID:	127254189
Reduced:	NO6C29H39 (1)
Stoich.:	AB6C29D39 (1)
Weight, g/mol:	402.251858
ΔH_f, kcal/mol:	-230.21
Dipole, Da:	3.01
IP(EA), eV:	-8.53(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)N2CCC3(CCCCC3[C@@H]2C4=CC=CC=C4OC)O

DOS

IR

Vibrations