Geometry & MOs

Info

ID:

334613

PubChem CID:

127253288

Reduced:

ClN5O9C29H30 (1)

Stoich.:

AB5C9D29E30 (1)

Weight, g/mol:

500.169585

ΔHf, kcal/mol:

-230.38

Dipole, Da:

4.66

IP(EA), eV:

 -8.65(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethylidene]dibenzofuran-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)NC4=CC(=C(C=C4C5=NN(N=N5)CCCC(=O)O)OC)OC

DOS

IR

Vibrations