Geometry & MOs

Info

ID:

7573

PubChem CID:

73435

Reduced:

S3N6O10H28C35 (1)

Stoich.:

A3B6C10D28E35 (1)

Weight, g/mol:

788.102905

ΔHf, kcal/mol:

-162.16

Dipole, Da:

11.52

IP(EA), eV:

 -9.24(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O

DOS

IR

Vibrations