Geometry & MOs

Info

ID:	335233
PubChem CID:	127254094
Reduced:	N2O4C19H28 (1)
Stoich.:	A2B4C19D28 (1)
Weight, g/mol:	463.272259
ΔH_f, kcal/mol:	-172.9
Dipole, Da:	5.32
IP(EA), eV:	-8.7(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations