Geometry & MOs

Info

ID:

335096

PubChem CID:

127253902

Reduced:

ClFN3O5H21C24 (1)

Stoich.:

ABC3D5E21F24 (1)

Weight, g/mol:

686.203108

ΔHf, kcal/mol:

-165.53

Dipole, Da:

6.01

IP(EA), eV:

 -8.94(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[2-(4-methoxyphenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC4=NC5=C(N4)C=C(C=C5)F

DOS

IR

Vibrations