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Search term: KPBCEHCDLYYWDE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 5-{[(3S)-2-Oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid | C17H13NO5

5-{[(3S)-2-Oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid

  • Molecular FormulaC17H13NO5
  • Average mass311.289 Da
  • Monoisotopic mass311.079376 Da
  • ChemSpider ID35034471
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,3-Benzodioxole-4-carboxylic acid, 5-[[(3S)-2,3-dihydro-2-oxo-1H-indol-3-yl]methyl]- [ACD/Index Name]
5-{[(3S)-2-Oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-{[(3S)-2-Oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]méthyl}-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
UJ6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 543.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.5±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 12.96
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 213.1±3.0 cm3

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