ChemSpider 2D Image | 7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C21H21N5O5S2

7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC21H21N5O5S2
  • Average mass487.552 Da
  • Monoisotopic mass487.098419 Da
  • ChemSpider ID28563600

More details:

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

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[(1,6-dihydro-6-oxo-3-pyridazinyl)thio]methyl]-8-oxo- [ACD/Index Name]
7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-({2-[2-(aminométhyl)phényl]acétyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]méthyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(6R,7R)-7-({[2-(AMINOMETHYL)PHENYL]ACETYL}AMINO)-8-OXO-3-{[(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)SULFANYL]METHYL}-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
56893-03-9 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.788
Molar Refractivity: 124.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 78.7±7.0 dyne/cm
Molar Volume: 293.4±7.0 cm3

Click to predict properties on the Chemicalize site


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