methyl 2-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate

• ChemBase ID: 188761
• Molecular Formular: C21H18N2O5
• Molecular Mass: 378.37802
• Monoisotopic Mass: 378.12157169
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H18N2O5/c1-28-21(27)13-8-2-3-10-15(13)22-19(25)16-18(24)14-9-4-6-12-7-5-11-23(17(12)14)20(16)26/h2-4,6,8-10,24H,5,7,11H2,1H3,(H,22,25)
• InChIKey: JFUJSAYQAKAURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate
• IUPAC Traditional name: methyl 2-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate

Database IDs

• PubChem SID: 164244671
• PubChem CID: 54683755

CALCULATED PROPERTIES

• Acid pKa: 5.7257905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6648762
• LogD (pH = 7.4): 1.2131757
• Log P: 2.8671405
• Molar Refractivity: 104.5749 cm^3
• Polarizability: 38.638046 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds