Geometry & MOs

Info

ID:	335247
PubChem CID:	127254108
Reduced:	NO2C13H17 (2)
Stoich.:	AB2C13D17 (2)
Weight, g/mol:	481.246438
ΔH_f, kcal/mol:	-148.45
Dipole, Da:	4.88
IP(EA), eV:	-8.68(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations