ChemSpider 2D Image | (3S,4aR,6R,8aS)-6-[2-(1H-Tetrazol-5-yl)ethyl]decahydro-3-isoquinolinecarboxylic acid | C13H21N5O2

(3S,4aR,6R,8aS)-6-[2-(1H-Tetrazol-5-yl)ethyl]decahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID23162812

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4aR,6R,8aS)-6-[2-(1H-Tetrazol-5-yl)ethyl]decahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S,4aR,6R,8aS)-6-[2-(1H-Tetrazol-5-yl)ethyl]decahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
(3S,4aR,6R,8aS)-6-[2-(2H-tetrazol-5-yl)ethyl]decahydroisoquinoline-3-carboxylic acid
3-Isoquinolinecarboxylic acid, decahydro-6-[2-(2H-tetrazol-5-yl)ethyl]-, (3S,4aR,6R,8aS)- [ACD/Index Name]
Acide (3S,4aR,6R,8aS)-6-[2-(1H-tétrazol-5-yl)éthyl]décahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
(3S,4aR,6R,8aS)-6-[2-(1H-Tetrazol-5-yl)-ethyl]-decahydro-isoquinoline-3-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL309097/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.3±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.7±31.8 °C
Index of Refraction: 1.555
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 223.0±3.0 cm3

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