Geometry & MOs

Info

ID:

335421

PubChem CID:

127254283

Reduced:

ClNF3O5H25C27 (1)

Stoich.:

ABC3D5E25F27 (1)

Weight, g/mol:

549.228201

ΔHf, kcal/mol:

-328.73

Dipole, Da:

5.4

IP(EA), eV:

 -9.51(-1.75)

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-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

Drug info:

PubChemData

Smile

C1CCC2(CCN([C@H](C2C1)C3=CC=C(C=C3)Cl)C(=O)COC4=CC5=C(C=C4)C(=CC(=O)O5)C(F)(F)F)O

DOS

IR

Vibrations