Geometry & MOs

Info

ID:

7481

PubChem CID:

73034

Reduced:

S3N7O12H31C41 (1)

Stoich.:

A3B7C12D31E41 (1)

Weight, g/mol:

909.119283

ΔHf, kcal/mol:

-258.1

Dipole, Da:

20.91

IP(EA), eV:

 -8.98(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C5=CC=C(C=C5)N)S(=O)(=O)O)N=NC6=CC7=C(C=C(C=C7C=C6)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations