Geometry & MOs

Info

ID:

334130

PubChem CID:

127252682

Reduced:

ClN4O8H29C33 (1)

Stoich.:

AB4C8D29E33 (1)

Weight, g/mol:

562.090971

ΔHf, kcal/mol:

-244.91

Dipole, Da:

6.12

IP(EA), eV:

 -8.76(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-chloro-5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]benzoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC5=CC=CC=C5N(C4=O)C)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl

DOS

IR

Vibrations