ChemSpider 2D Image | 1-[(3,4-Dioxo-1,5-cyclohexadien-1-yl)(hydroxy)methylene]-6,7-dihydroxy-1,2-dihydro-3-isoquinolinecarboxylic acid | C17H11NO7

1-[(3,4-Dioxo-1,5-cyclohexadien-1-yl)(hydroxy)methylene]-6,7-dihydroxy-1,2-dihydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC17H11NO7
  • Average mass341.272 Da
  • Monoisotopic mass341.053558 Da
  • ChemSpider ID57525431

More details:






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

1-[(3,4-Dioxo-1,5-cyclohexadien-1-yl)(hydroxy)methylen]-6,7-dihydroxy-1,2-dihydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
1-[(3,4-Dioxo-1,5-cyclohexadien-1-yl)(hydroxy)methylene]-6,7-dihydroxy-1,2-dihydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 1-[(3,4-dioxo-1,5-cyclohexadien-1-yl)hydroxymethylene]-1,2-dihydro-6,7-dihydroxy- [ACD/Index Name]
Acide 1-[(3,4-dioxo-1,5-cyclohexadién-1-yl)(hydroxy)méthylène]-6,7-dihydroxy-1,2-dihydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
1-[(3,4-Dioxocyclohexa-1,5-dien-1-yl)(hydroxy)methylidene]-6,7-dihydroxy-1,2-dihydroisoquinoline-3-carboxylic acid
374620-70-9 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 600.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±31.5 °C
Index of Refraction: 1.780
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 105.7±3.0 dyne/cm
Molar Volume: 195.7±3.0 cm3

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