Geometry & MOs

Info

ID:

315365

PubChem CID:

126625708

Reduced:

ClO2F5N5H21C24 (1)

Stoich.:

AB2C5D5E21F24 (1)

Weight, g/mol:

535.083443

ΔHf, kcal/mol:

-256.83

Dipole, Da:

6.25

IP(EA), eV:

 -9.19(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3-chloro-5-fluoroanilino)-[[(5E)-5-(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydropyrazol-3-yl]amino]methylidene]-4-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)N/C(=N/C(CC(C2=CC(=C(C=C2)O)F)N)N)/NC3=CC(=CC(=C3)Cl)F)C(F)(F)F

DOS

IR

Vibrations