Geometry & MOs

Info

ID:

179924

PubChem CID:

76557293

Reduced:

O4N7C34H47 (1)

Stoich.:

A4B7C34D47 (1)

Weight, g/mol:

662.015546

ΔHf, kcal/mol:

-141.03

Dipole, Da:

5.9

IP(EA), eV:

 -8.18(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[7-[(4-amino-2-sulfophenyl)hydrazinylidene]-1,8-dioxo-3-sulfo-6-(trioxidanylsulfanyl)-3,4,5,6-tetrahydronaphthalen-2-ylidene]hydrazinyl]-1H-1,2,4-triazole-5-carboxylic acid

Drug info:

PubChemData

Smile

C1CNCCN(C1)C2CCN(CC2)C(=O)C(CC3=CC=C(C=C3)N)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O

DOS

IR

Vibrations