Geometry & MOs

Info

ID:

227338

PubChem CID:

87561359

Reduced:

O6C23H30 (1)

Stoich.:

A6B23C30 (1)

Weight, g/mol:

484.17467

ΔHf, kcal/mol:

-231.34

Dipole, Da:

7.09

IP(EA), eV:

 -9.06(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5E)-5-[3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-(1-methylindol-5-yl)-1,2,4-triazolidin-3-one

Drug info:

PubChemData

Smile

C1C[C@H]2[C@H](C[C@H]([C@@H]2C=C[C@H](COC3=CC=CC=C3)O)O)OC[C@H]1C/C=C/C(=O)O

DOS

IR

Vibrations