Geometry & MOs

Info

ID:

335397

PubChem CID:

127254259

Reduced:

ClNO5C36H38 (1)

Stoich.:

ABC5D36E38 (1)

Weight, g/mol:

535.212551

ΔHf, kcal/mol:

-175.81

Dipole, Da:

12.6

IP(EA), eV:

 -8.94(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[1-[(1R)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C(C(=O)O2)CC3=CC=CC=C3)C)C(=C1)OC(C)C(=O)N4CCC5(CCCCC5[C@@H]4C6=CC=C(C=C6)Cl)O

DOS

IR

Vibrations