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Search term: XRFVHTGDQNIZHR-UPKDFVPBFV
Found by InChIKey (full match)
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Inherent Properties, Identifiers and References
ChemSpider ID: 396503
Empirical Formula: C6H14O699Tc
Molecular Weight: 281.078
Nominal Mass: 281 Da
Average Mass: 281.078 Da
Monoisotopic Mass: 280.985292 Da
Systematic Name: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol; technetium
SMILES: C(C(C(C(C(CO)O)O)O)O)O.[Tc]
InChI: InChI=1/C6H14O6.Tc/c7-1-3(9)5(11)6(12)4(10)2-8;/h3-12H,1-2H2;/t3-​,4-,5-,6-;/m1./s1/i;1+1
InChIKey: XRFVHTGDQNIZHR-UPKDFVPBFV
Std. InChI: InChI=1S/C6H14O6.Tc/c7-1-3(9)5(11)6(12)4(10)2-8;/h3-12H,1-2H2;/t3​-,4-,5-,6-;/m1./s1/i;1+1
Std. InChIKey: XRFVHTGDQNIZHR-UPKDFVPBSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/LogP: # of Rule of 5 Violations: 1
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: 6 #H bond donors: 6
#Freely Rotating Bonds: 11 Polar Surface Area: 55.38 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 292.5 °C Enthalpy of Vaporization: 87.81 kJ/mol
Boiling Point: 494.9 °C at 760 mmHg Vapour Pressure: 7.22E-12 mmHg at 25°C