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Search term: MFPBDCIKVMSRDU-XABBQPORSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4S,12bR)-7-[(1-Carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid | C25H28N2O5

(4S,12bR)-7-[(1-Carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid

  • Molecular FormulaC25H28N2O5
  • Average mass436.500 Da
  • Monoisotopic mass436.199829 Da
  • ChemSpider ID23221764

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(4S,12bR)-7-[(1-Carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S,12bR)-7-[(1-Carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid [ACD/IUPAC Name]
Acide (4S,12bR)-7-[(1-carboxy-3-phénylpropyl)amino]-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazépine-4-carboxylique [French] [ACD/IUPAC Name]
Pyrido[2,1-a][2]benzazepine-4-carboxylic acid, 7-[(1-carboxy-3-phenylpropyl)amino]-1,2,3,4,6,7,8,12b-octahydro-6-oxo-, (4S,12bR)- [ACD/Index Name]
2-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid(MDL27,088)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL358203/
MDL-27088

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.4±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 325.6±5.0 cm3

Click to predict properties on the Chemicalize site


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