Geometry & MOs

Info

ID:

227538

PubChem CID:

87561950

Reduced:

ClKSO3H14C26 (1)

Stoich.:

ABCD3E14F26 (1)

Weight, g/mol:

462.150347

ΔHf, kcal/mol:

-47.34

Dipole, Da:

9.58

IP(EA), eV:

 -8.53(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(C2=C4C5=CC=CC=C5C6=CC=CC=C64)C(=C(C=C3)Cl)S(=O)(=O)[O-].[K+]

DOS

IR

Vibrations