Geometry & MOs

Info

ID:

315463

PubChem CID:

126626877

Reduced:

FSO4C31H35 (1)

Stoich.:

ABC4D31E35 (1)

Weight, g/mol:

926.007971

ΔHf, kcal/mol:

-164.33

Dipole, Da:

4.86

IP(EA), eV:

 -8.6(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-5-amino-3-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxo-6-[2-(4-sulfophenyl)hydrazinyl]naphthalene-2,7-disulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C2=C3CCC(C3=C(C=C2)F)OC4=CC=C(C=C4)C5CC5)C)OCCCCS(=O)(=O)C

DOS

IR

Vibrations