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Search term: NAOKBQSPMHMAAP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | [(2S,4S)-2,4-Dimethyl-1-azetidinyl][(8beta)-6-propyl-9,10-didehydroergolin-8-yl]methanone | C23H29N3O

[(2S,4S)-2,4-Dimethyl-1-azetidinyl][(8β)-6-propyl-9,10-didehydroergolin-8-yl]methanone

  • Molecular FormulaC23H29N3O
  • Average mass363.496 Da
  • Monoisotopic mass363.231049 Da
  • ChemSpider ID107451327
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(2S,4S)-2,4-Dimethyl-1-azetidinyl][(8β)-6-propyl-9,10-didehydroergolin-8-yl]methanon [German] [ACD/IUPAC Name]
[(2S,4S)-2,4-Dimethyl-1-azetidinyl][(8β)-6-propyl-9,10-didehydroergolin-8-yl]methanone [ACD/IUPAC Name]
[(2S,4S)-2,4-Diméthyl-1-azétidinyl][(8β)-6-propyl-9,10-didéhydroergolin-8-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [(8β)-9,10-didehydro-6-propylergolin-8-yl][(2S,4S)-2,4-dimethyl-1-azetidinyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.1±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 14.55
ACD/KOC (pH 5.5): 70.85
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 529.42
ACD/KOC (pH 7.4): 2577.86
Polar Surface Area: 39 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 297.0±5.0 cm3

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