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Inherent Properties, Identifiers and References

ChemSpider ID:	17094248
Empirical Formula:	C₂₆H₂₈N₂O₉S
Molecular Weight:	544.5735
Nominal Mass:	544 Da
Average Mass:	544.5735 Da
Monoisotopic Mass:	544.15155 Da

Systematic Name:

methyl 4-[[2-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)sulfonyl-amino]acetyl]amino]benzoate

SMILES:

COc1cc(ccc1OC)S(=O)(=O)N(CC(=O)Nc2ccc(cc2)C(=O)OC)c3cc(OC)ccc3OC

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 3.86	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	3.86	ACD/LogD (pH 7.4):	3.86
ACD/BCF (pH 5.5):	508.7	ACD/BCF (pH 7.4):	508.69
ACD/KOC (pH 5.5):	3012.23	ACD/KOC (pH 7.4):	3012.2
#H bond acceptors:	11	#H bond donors:	1
#Freely Rotating Bonds:	12	Polar Surface Area:	138.08 Å²
Index of Refraction:	1.593	Molar Refractivity:	138.47 cm³
Molar Volume:	408.4 cm³	Polarizability:	54.89 10^-24cm³
Surface Tension:	54.3 dyne/cm	Density:	1.333 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C