Geometry & MOs

Info

ID:

334349

PubChem CID:

127252901

Reduced:

N3O5H21C28 (1)

Stoich.:

A3B5C21D28 (1)

Weight, g/mol:

561.152745

ΔHf, kcal/mol:

-76.06

Dipole, Da:

3.16

IP(EA), eV:

 -8.46(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCN5C=NC6=CC=CC=C6C5=O)OC

DOS

IR

Vibrations