ChemSpider 2D Image | 2-Cyano-2-[3-(2-cyano-2-propanyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propyl D-glucopyranosiduronic acid | C23H27N5O7

2-Cyano-2-[3-(2-cyano-2-propanyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propyl D-glucopyranosiduronic acid

  • Molecular FormulaC23H27N5O7
  • Average mass485.490 Da
  • Monoisotopic mass485.191040 Da
  • ChemSpider ID58994966

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

1,3-Benzenediacetonitrile, α1-[(D-glucopyranuronosyloxy)methyl]-α1,α3,α3-trimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- [ACD/Index Name]
2-Cyan-2-[3-(2-cyan-2-propanyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propyl-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Cyano-2-[3-(2-cyano-2-propanyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propyl D-glucopyranosiduronic acid [ACD/IUPAC Name]
Acide D-glucopyranosiduronique de 2-cyano-2-[3-(2-cyano-2-propanyl)-5-(1H-1,2,4-triazol-1-ylméthyl)phényl]propyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 767.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 418.0±35.7 °C
Index of Refraction: 1.643
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.94
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 338.1±7.0 cm3

Click to predict properties on the Chemicalize site


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