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Inherent Properties, Identifiers and References

ChemSpider ID:	10482071
Empirical Formula:	C₂₈H₃₈N₆O₁₁S
Molecular Weight:	666.6999
Nominal Mass:	666 Da
Average Mass:	666.6999 Da
Monoisotopic Mass:	666.231926 Da

Systematic Name:

SMILES:

O=S(=O)(N1CCN(C)CC1)c4cc(C=2NC(=O)c3n(C)nc(CCC)c3N=2)c(OCC)cc4.OC(=O)C(O)(CC(O)=O)CC(O)=O

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 0.55	# of Rule of 5 Violations:	3
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:	17	#H bond donors:	5
#Freely Rotating Bonds:	13	Polar Surface Area:	249.64 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	463.8 °C	Enthalpy of Vaporization:	128.42 kJ/mol
Boiling Point:	843.3 °C at 760 mmHg	Vapour Pressure:	3.31E-30 mmHg at 25°C