Geometry & MOs

Info

ID:	335267
PubChem CID:	127254128
Reduced:	N2O3C25H32 (1)
Stoich.:	A2B3C25D32 (1)
Weight, g/mol:	331.214744
ΔH_f, kcal/mol:	-105.12
Dipole, Da:	5.91
IP(EA), eV:	-8.74(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@H]2C3CCCCC3(CCN2CC(=O)NCC4=CC=CC=C4)O

DOS

IR

Vibrations