Geometry & MOs

Info

ID:	335409
PubChem CID:	127254271
Reduced:	NO5C20H29 (1)
Stoich.:	AB5C20D29 (1)
Weight, g/mol:	523.212551
ΔH_f, kcal/mol:	-218.87
Dipole, Da:	3.61
IP(EA), eV:	-8.0(0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[1-[(1R)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one

Drug info:

PubChemData

Smile

CCOC(=O)N1CCC2(CCCCC2[C@@H]1C3=C(C=CC(=C3)OC)OC)O

DOS

IR

Vibrations