Geometry & MOs

Info

ID:	335243
PubChem CID:	127254104
Reduced:	NO4C25H31 (1)
Stoich.:	AB4C25D31 (1)
Weight, g/mol:	476.267508
ΔH_f, kcal/mol:	-141.42
Dipole, Da:	2.6
IP(EA), eV:	-8.34(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@H]2C3CCCCC3(CCN2C(=O)CC4=CC=CC=C4)O)OC

DOS

IR

Vibrations