ChemSpider 2D Image | 5-[(E)-[(2s)-2-(6-Azanylhexanoylamino)-2,3-Dihydroinden-1-Ylidene]methyl]-1,3-Benzodioxole-4-Carboxylic Acid | C24H26N2O5

5-[(E)-[(2s)-2-(6-Azanylhexanoylamino)-2,3-Dihydroinden-1-Ylidene]methyl]-1,3-Benzodioxole-4-Carboxylic Acid

  • Molecular FormulaC24H26N2O5
  • Average mass422.474 Da
  • Monoisotopic mass422.184174 Da
  • ChemSpider ID35034669

  • Double-bond stereo - Double-bond stereo

    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-[(E)-[(2S)-2-[(6-amino-1-oxohexyl)amino]-2,3-dihydro-1H-inden-1-ylidene]methyl]- [ACD/Index Name]
5-[(E)-[(2s)-2-(6-Azanylhexanoylamino)-2,3-Dihydroinden-1-Ylidene]methyl]-1,3-Benzodioxole-4-Carboxylic Acid
5-[(E)-{(2S)-2-[(6-Aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yliden}methyl]-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-[(E)-{(2S)-2-[(6-Aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-ylidene}methyl]-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-[(E)-{(2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-indén-1-ylidène}méthyl]-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
Y7N

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 8.60
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 8.66
Polar Surface Area: 111 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 314.6±5.0 cm3

Click to predict properties on the Chemicalize site


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