ChemSpider 2D Image | 10-Hydroxyochratoxin A | C20H18ClNO7

10-Hydroxyochratoxin A

  • Molecular FormulaC20H18ClNO7
  • Average mass419.812 Da
  • Monoisotopic mass419.077179 Da
  • ChemSpider ID32701158

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

10-Hydroxyochratoxin A
86072-87-9 [RN]
N-{[(3S)-5-Chlor-8-hydroxy-3-(hydroxymethyl)-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}phenylalanin [German] [ACD/IUPAC Name]
N-{[(3S)-5-Chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}phenylalanine [ACD/IUPAC Name]
N-{[(3S)-5-Chloro-8-hydroxy-3-(hydroxyméthyl)-1-oxo-3,4-dihydro-1H-isochromén-7-yl]carbonyl}phénylalanine [French] [ACD/IUPAC Name]
Phenylalanine, N-[[(3S)-5-chloro-3,4-dihydro-8-hydroxy-3-(hydroxymethyl)-1-oxo-1H-2-benzopyran-7-yl]carbonyl]- [ACD/Index Name]
85911-04-2 [RN]

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

U3MYZ58586 [DBID]
UNII:U3MYZ58586 [DBID]
UNII-U3MYZ58586 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 685.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.3±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 13.23
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 281.8±3.0 cm3

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