Geometry & MOs

Info

ID:

335383

PubChem CID:

127254245

Reduced:

NO5C31H33 (1)

Stoich.:

AB5C31D33 (1)

Weight, g/mol:

535.212551

ΔHf, kcal/mol:

-149.1

Dipole, Da:

3.44

IP(EA), eV:

 -8.6(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[1-[(1R)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2C3CCCCC3(CCN2C(=O)C4C5=CC=CC=C5OC6=CC=CC=C46)O)OC

DOS

IR

Vibrations