ChemSpider 2D Image | Ochratoxin B | C20H19NO6

Ochratoxin B

  • Molecular FormulaC20H19NO6
  • Average mass369.368 Da
  • Monoisotopic mass369.121246 Da
  • ChemSpider ID32055570

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Phenylalanine, N-[[(3S)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]- [ACD/Index Name]
N-{[(3S)-8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanin [German] [ACD/IUPAC Name]
N-{[(3S)-8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine [ACD/IUPAC Name]
N-{[(3S)-8-Hydroxy-3-méthyl-1-oxo-3,4-dihydro-1H-isochromén-7-yl]carbonyl}-L-phénylalanine [French] [ACD/IUPAC Name]
Ochratoxin B
L-Phenylalanine,N-[[(3R)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
N-[[(3R)-3,4-Dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 632.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 8.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 271.3±3.0 cm3

Click to predict properties on the Chemicalize site


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