Geometry & MOs

Info

ID:

335385

PubChem CID:

127254247

Reduced:

ClNO5C28H30 (1)

Stoich.:

ABC5D28E30 (1)

Weight, g/mol:

495.181251

ΔHf, kcal/mol:

-187.35

Dipole, Da:

9.56

IP(EA), eV:

 -8.88(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC4(CCCCC4[C@@H]3C5=CC=C(C=C5)Cl)O)C

DOS

IR

Vibrations