Geometry & MOs

Info

ID:

334929

PubChem CID:

127253735

Reduced:

ClN3O5C21H22 (1)

Stoich.:

AB3C5D21E22 (1)

Weight, g/mol:

560.157496

ΔHf, kcal/mol:

-121.0

Dipole, Da:

4.85

IP(EA), eV:

 -8.96(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-7-chloro-3'-[4-[5-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]anilino]-4,6-dimethoxy-5'-methylspiro[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)NCCN4C=CC=N4

DOS

IR

Vibrations