ChemSpider 2D Image | (6R,7S)-7-{[Amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C16H17N3O4S

(6R,7S)-7-{[Amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC16H17N3O4S
  • Average mass347.389 Da
  • Monoisotopic mass347.093964 Da
  • ChemSpider ID32697255

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6R,7S)-7-{[Amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7S)-7-{[Amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-, (6R,7S)- [ACD/Index Name]
Acide (6R,7S)-7-[(2-amino-2-phénylacétyl)amino]-3-méthyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
15686-71-2 [RN]
239-773-6 [EINECS]
7-(D-α-amino-phenylacetamido)-3-methyl-3-cepheme-4-carboxylic acid
MFCD00056877 [MDL number]
ξ0350000

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

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 727.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±3.0 kJ/mol
    Flash Point: 393.7±32.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 89.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): -2.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 138 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 78.5±5.0 dyne/cm
    Molar Volume: 231.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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