ChemSpider 2D Image | [(2S)-4-Oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | C17H15NO3S

[(2S)-4-Oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid

  • Molecular FormulaC17H15NO3S
  • Average mass313.371 Da
  • Monoisotopic mass313.077271 Da
  • ChemSpider ID26326661

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-4-Oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid [ACD/IUPAC Name]
[(2S)-4-Oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]essigsäure [German] [ACD/IUPAC Name]
1,5-Benzothiazepine-5(2H)-acetic acid, 3,4-dihydro-4-oxo-2-phenyl-, (2S)- [ACD/Index Name]
Acide [(2S)-4-oxo-2-phényl-3,4-dihydro-1,5-benzothiazépin-5(2H)-yl]acétique [French] [ACD/IUPAC Name]
DOY

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.00
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 237.4±3.0 cm3

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