ChemSpider 2D Image | (3R,11aR)-3,8-Dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one | C13H14N2O4

(3R,11aR)-3,8-Dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

  • Molecular FormulaC13H14N2O4
  • Average mass262.261 Da
  • Monoisotopic mass262.095367 Da
  • ChemSpider ID59701133

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,11aR)-3,8-Dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-on [German] [ACD/IUPAC Name]
(3R,11aR)-3,8-Dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one [ACD/IUPAC Name]
(3R,11aR)-3,8-Dihydroxy-7-méthoxy-1,2,3,11a-tétrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazépin-5-one [French] [ACD/IUPAC Name]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-, (3R,11aR)- [ACD/Index Name]
Neothramycin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 582.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.702
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.95
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.29
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.19
Polar Surface Area: 82 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 169.4±7.0 cm3

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