Geometry & MOs

Info

ID:	8743
PubChem CID:	80876
Reduced:	CaSN2O6H12C21 (1)
Stoich.:	ABC2D6E12F21 (1)
Weight, g/mol:	460.004198
ΔH_f, kcal/mol:	-187.75
Dipole, Da:	6.89
IP(EA), eV:	-8.97(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

calcium;3-hydroxy-4-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])O.[Ca+2]

DOS

IR

Vibrations