Geometry & MOs

Info

ID:

169056

PubChem CID:

75059460

Reduced:

S2O7N9H27C34 (1)

Stoich.:

A2B7C9D27E34 (1)

Weight, g/mol:

492.090391

ΔHf, kcal/mol:

-13.85

Dipole, Da:

6.25

IP(EA), eV:

 -8.33(-2.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,4,5,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)N)N)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations