Geometry & MOs

Info

ID:	335308
PubChem CID:	127254170
Reduced:	NO2C12H18 (2)
Stoich.:	AB2C12D18 (2)
Weight, g/mol:	421.225308
ΔH_f, kcal/mol:	-181.97
Dipole, Da:	2.3
IP(EA), eV:	-8.78(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCNC(=O)CN1CCC2(CCCCC2[C@@H]1C3=CC4=C(C=C3)OCO4)O

DOS

IR

Vibrations