Geometry & MOs

Info

ID:

17070

PubChem CID:

483027

Reduced:

S2N7O14H35C45 (1)

Stoich.:

A2B7C14D35E45 (1)

Weight, g/mol:

961.168341

ΔHf, kcal/mol:

-347.47

Dipole, Da:

7.31

IP(EA), eV:

 -8.9(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[[6-[[6-[[6-[[4-(2-carboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=NC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)CCC(=O)O)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCC(=O)O)S(=O)(=O)O

DOS

IR

Vibrations