ChemSpider 2D Image | axinelline A | C12H15NO6

axinelline A

  • Molecular FormulaC12H15NO6
  • Average mass269.251 Da
  • Monoisotopic mass269.089935 Da
  • ChemSpider ID34981160

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-[(2S)-1-éthoxy-3-hydroxy-1-oxo-2-propanyl]-2,3-dihydroxybenzènecarboximidique [French] [ACD/IUPAC Name]
axinelline A
N-[(2S)-1-Ethoxy-3-hydroxy-1-oxo-2-propanyl]-2,3-dihydroxybenzenecarboximidic acid [ACD/IUPAC Name]
N-[(2S)-1-Ethoxy-3-hydroxy-1-oxo-2-propanyl]-2,3-dihydroxybenzolcarboximidsäure [German] [ACD/IUPAC Name]
Serine, N-[(2,3-dihydroxyphenyl)hydroxymethylene]-, ethyl ester, (Z)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4472111/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 516.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 266.1±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 63.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 63.54
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.36
Polar Surface Area: 120 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 194.1±7.0 cm3

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