Geometry & MOs

Info

ID:	335396
PubChem CID:	127254258
Reduced:	NO3C20H29 (1)
Stoich.:	AB3C20D29 (1)
Weight, g/mol:	599.243851
ΔH_f, kcal/mol:	-143.72
Dipole, Da:	2.43
IP(EA), eV:	-8.59(0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2(CCCCC2[C@@H]1C3=CC=CC=C3OCC)O

DOS

IR

Vibrations