Geometry & MOs

Info

ID:

334751

PubChem CID:

127253426

Reduced:

ClNO8H22C23 (1)

Stoich.:

ABC8D22E23 (1)

Weight, g/mol:

538.161912

ΔHf, kcal/mol:

-249.13

Dipole, Da:

5.05

IP(EA), eV:

 -8.9(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-7-chloro-4,6-dimethoxy-3'-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]amino]-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)NCC4=CC=C(O4)C(=O)OC

DOS

IR

Vibrations