4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase ID: 188992
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H16N2O4/c18-8-6-16-14(20)11-13(19)10-5-1-3-9-4-2-7-17(12(9)10)15(11)21/h1,3,5,18-19H,2,4,6-8H2,(H,16,20)
• InChIKey: NKNAFQYVRCOFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

Database IDs

• PubChem SID: 164244902
• PubChem CID: 54684396

CALCULATED PROPERTIES

• Acid pKa: 6.2324557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.56766874
• LogD (pH = 7.4): -1.6807652
• Log P: -0.49400678
• Molar Refractivity: 77.2835 cm^3
• Polarizability: 28.954632 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds