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Inherent Properties, Identifiers and References

ChemSpider ID:	17504399
Empirical Formula:	C₂₆H₂₈N₂O₉S
Molecular Weight:	544.5735
Nominal Mass:	544 Da
Average Mass:	544.5735 Da
Monoisotopic Mass:	544.15155 Da

Systematic Name:

diethyl 5-[[2-[2-(1,3-dioxoisoindolin-2-yl)-3-methyl-butanoyl]oxyacetyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

SMILES:

O=C(Nc1sc(c(c1C(=O)OCC)C)C(=O)OCC)COC(=O)C(N3C(=O)c2ccccc2C3=O)C(C)C

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 6.84	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	6.84	ACD/LogD (pH 7.4):	6.84
ACD/BCF (pH 5.5):	93114.64	ACD/BCF (pH 7.4):	93101.15
ACD/KOC (pH 5.5):	125430.17	ACD/KOC (pH 7.4):	125412
#H bond acceptors:	11	#H bond donors:	1
#Freely Rotating Bonds:	13	Polar Surface Area:	164.83 Å²
Index of Refraction:	1.6	Molar Refractivity:	137 cm³
Molar Volume:	400 cm³	Polarizability:	54.31 10^-24cm³
Surface Tension:	59 dyne/cm	Density:	1.361 g/cm³
Flash Point:	376.2 °C	Enthalpy of Vaporization:	102.27 kJ/mol
Boiling Point:	698.5 °C at 760 mmHg	Vapour Pressure:	2.33E-19 mmHg at 25°C