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Inherent Properties, Identifiers and References

ChemSpider ID:	10774686
Empirical Formula:	C₁₉H₂₂BrNO₄S₂
Molecular Weight:	472.4163
Nominal Mass:	471 Da
Average Mass:	472.4163 Da
Monoisotopic Mass:	471.017353 Da

Systematic Name:

SMILES:

[Br-].O=C(OC2CC3C1OC1C(C2)[N+]3(C)C)C(O)(c4cccs4)c5cccs5

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:	5	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	115.54 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