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Inherent Properties, Identifiers and References

ChemSpider ID:	15904560
Empirical Formula:	C₂₆H₂₈N₂O₉S
Molecular Weight:	544.5735
Nominal Mass:	544 Da
Average Mass:	544.5735 Da
Monoisotopic Mass:	544.15155 Da

Systematic Name:

5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonate; 2,4,6-triethoxybenzenediazonium

SMILES:

CCOc1cc(cc(OCC)c1[N+]#N)OCC.[O-]S(=O)(=O)c2cc(C(=O)c1ccccc1)c(O)cc2OC

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	11	#H bond donors:	2
#Freely Rotating Bonds:	12	Polar Surface Area:	167.95 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C