Geometry & MOs

Info

ID:

335390

PubChem CID:

127254252

Reduced:

NO5C29H31 (1)

Stoich.:

AB5C29D31 (1)

Weight, g/mol:

549.228201

ΔHf, kcal/mol:

-172.73

Dipole, Da:

7.48

IP(EA), eV:

 -9.12(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2(CCN([C@H](C2C1)C3=CC=CC=C3)C(=O)COC4=CC5=C(C=C4)C6=C(CCC6)C(=O)O5)O

DOS

IR

Vibrations