Geometry & MOs

Info

ID:

334441

PubChem CID:

127252993

Reduced:

ClN2O5H21C22 (1)

Stoich.:

AB2C5D21E22 (1)

Weight, g/mol:

446.135698

ΔHf, kcal/mol:

-131.03

Dipole, Da:

5.31

IP(EA), eV:

 -8.94(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC4=CN=CC=C4

DOS

IR

Vibrations