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Inherent Properties, Identifiers and References

ChemSpider ID:	16319680
Empirical Formula:	C₂₆H₂₈N₂O₉S
Molecular Weight:	544.5735
Nominal Mass:	544 Da
Average Mass:	544.5735 Da
Monoisotopic Mass:	544.15155 Da

Systematic Name:

3-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-hydroxyethoxy)-N-isopropyl-4-(2-methoxyphenoxy)benzamide

SMILES:

CC(C)NC(=O)c4cc(NS(=O)(=O)c1ccc2OCOc2c1)c(Oc3ccccc3OC)c(OCCO)c4

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 1.82	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	1.82	ACD/LogD (pH 7.4):	1.75
ACD/BCF (pH 5.5):	14.21	ACD/BCF (pH 7.4):	12.01
ACD/KOC (pH 5.5):	232.48	ACD/KOC (pH 7.4):	196.53
#H bond acceptors:	11	#H bond donors:	3
#Freely Rotating Bonds:	11	Polar Surface Area:	150.03 Å²
Index of Refraction:	1.611	Molar Refractivity:	137.59 cm³
Molar Volume:	396 cm³	Polarizability:	54.54 10^-24cm³
Surface Tension:	57.2 dyne/cm	Density:	1.374 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C