Geometry & MOs

Info

ID:	335328
PubChem CID:	127254190
Reduced:	N2O4C23H34 (1)
Stoich.:	A2B4C23D34 (1)
Weight, g/mol:	465.251523
ΔH_f, kcal/mol:	-181.43
Dipole, Da:	5.11
IP(EA), eV:	-8.32(0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3,4-dimethoxyphenyl)-1-[(1R)-1-(2-ethoxyphenyl)-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=CC(=C1)[C@H]2C3CCCCC3(CCN2CC(=O)N4CCCCC4)O)O

DOS

IR

Vibrations