Geometry & MOs

Info

ID:

335384

PubChem CID:

127254246

Reduced:

ClNO5C31H34 (1)

Stoich.:

ABC5D31E34 (1)

Weight, g/mol:

495.181251

ΔHf, kcal/mol:

-193.16

Dipole, Da:

7.83

IP(EA), eV:

 -8.75(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC2(CCCCC2[C@@H]1C3=CC=C(C=C3)Cl)O)OC4=CC5=C(C=C4)C6=C(CCCC6)C(=O)O5

DOS

IR

Vibrations