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Inherent Properties, Identifiers and References

ChemSpider ID:	13204565
Empirical Formula:	C₄₄H₅₄CaF₂N₆O₁₂S₂
Molecular Weight:	1001.1374
Nominal Mass:	1000 Da
Average Mass:	1001.1374 Da
Monoisotopic Mass:	1000.283509 Da

Systematic Name:

calcium (E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(methyl-methylsulfonyl-amino)pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoate

SMILES:

[Ca+2].O=S(C)(=O)N(C)c1nc(c(/C=C/C(O)CC(O)CC([O-])=O)c(n1)C(C)C)c2ccc(F)cc2.[O-]C(=O)CC(O)CC(O)/C=C/c2c(nc(nc2c1ccc(F)cc1)N(C)S(C)(=O)=O)C(C)C

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:	18	#H bond donors:	6
#Freely Rotating Bonds:	24	Polar Surface Area:	304.26 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