Geometry & MOs

Info

ID:

17071

PubChem CID:

483048

Reduced:

SN3O7H20C24 (2)

Stoich.:

AB3C7D20E24 (2)

Weight, g/mol:

988.204392

ΔHf, kcal/mol:

-364.21

Dipole, Da:

8.82

IP(EA), eV:

 -8.95(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[[6-[[4-[[6-[[4-(3-carboxypropyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CCCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCCC(=O)O)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations