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Search term: MRJFRJRBZMGQGD-GXIMGVEYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S,3aR,7aR)-5-(1H-Tetrazol-5-ylmethyl)octahydro-1H-indole-2-carboxylic acid | C11H17N5O2

(2S,3aR,7aR)-5-(1H-Tetrazol-5-ylmethyl)octahydro-1H-indole-2-carboxylic acid

  • Molecular FormulaC11H17N5O2
  • Average mass251.285 Da
  • Monoisotopic mass251.138229 Da
  • ChemSpider ID23201399

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,3aR,7aR)-5-(1H-Tetrazol-5-ylmethyl)octahydro-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3aR,7aR)-5-(1H-Tetrazol-5-ylmethyl)octahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
1H-Indole-2-carboxylic acid, octahydro-5-(2H-tetrazol-5-ylmethyl)-, (2S,3aR,7aR)- [ACD/Index Name]
Acide (2S,3aR,7aR)-5-(1H-tétrazol-5-ylméthyl)octahydro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
5-(1H-Tetrazol-5-ylmethyl)-octahydro-indole-2-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL420355/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.0±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.5±31.8 °C
Index of Refraction: 1.587
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 185.3±3.0 cm3

Click to predict properties on the Chemicalize site


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