Geometry & MOs

Info

ID:

2966

PubChem CID:

8967

Reduced:

NO7C16H20 (2)

Stoich.:

AB7C16D20 (2)

Weight, g/mol:

676.247954

ΔHf, kcal/mol:

-494.87

Dipole, Da:

8.82

IP(EA), eV:

 -8.98(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one;(R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CCN3C[C@@H]4C=C)O.C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O.C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O

DOS

IR

Vibrations