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Search term: RZDAPPSQQVAYNK-RKTSIZJPSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (5aR,6S,7S,8R,9R)-6,7,8-Trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH,11H-pyrido[2,1-b][1,3]benzothiazin-11-one | C13H15NO5S

(5aR,6S,7S,8R,9R)-6,7,8-Trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH,11H-pyrido[2,1-b][1,3]benzothiazin-11-one

  • Molecular FormulaC13H15NO5S
  • Average mass297.327 Da
  • Monoisotopic mass297.067108 Da
  • ChemSpider ID58108082

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5aR,6S,7S,8R,9R)-6,7,8-Trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH,11H-pyrido[2,1-b][1,3]benzothiazin-11-on [German] [ACD/IUPAC Name]
(5aR,6S,7S,8R,9R)-6,7,8-Trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH,11H-pyrido[2,1-b][1,3]benzothiazin-11-one [ACD/IUPAC Name]
(5aR,6S,7S,8R,9R)-6,7,8-Trihydroxy-9-(hydroxyméthyl)-6,7,8,9-tétrahydro-5aH,11H-pyrido[2,1-b][1,3]benzothiazin-11-one [French] [ACD/IUPAC Name]
7H,11H-Pyrido[2,1-b][1,3]benzothiazin-11-one, 5a,6,8,9-tetrahydro-6,7,8-trihydroxy-9-(hydroxymethyl)-, (5aR,6S,7S,8R,9R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.7±30.1 °C
Index of Refraction: 1.761
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.31
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.31
Polar Surface Area: 127 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 102.6±5.0 dyne/cm
Molar Volume: 177.5±5.0 cm3

Click to predict properties on the Chemicalize site


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