ChemSpider 2D Image | (6S)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C8H10N2O4S

(6S)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC8H10N2O4S
  • Average mass230.241 Da
  • Monoisotopic mass230.036133 Da
  • ChemSpider ID32686029

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(6S)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S)-7-Amino-3-(hydroxymethyl)-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-amino-3-(hydroxymethyl)-8-oxo-, (6S)- [ACD/Index Name]
Acide (6S)-7-amino-3-(hydroxyméthyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
127-39-9 [RN]
15690-38-7 [RN]
204-839-5 [EINECS]
7-AMINO-3-(HYDROXYMETHYL)-3-CEPHEM-4-CARBOXYLIC ACID
7-Amino-deacetylcephalosporanic Acid
MFCD00053721 [MDL number]

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: 1.7±0.1 g/cm3
    Boiling Point: 617.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±6.0 kJ/mol
    Flash Point: 327.5±31.5 °C
    Index of Refraction: 1.743
    Molar Refractivity: 53.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.11
    ACD/LogD (pH 5.5): -3.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 129 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 104.0±5.0 dyne/cm
    Molar Volume: 131.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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