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

• ChemBase ID: 188620
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C19H16N2O4/c22-13-7-2-6-12(10-13)20-18(24)15-17(23)14-8-1-4-11-5-3-9-21(16(11)14)19(15)25/h1-2,4,6-8,10,22-23H,3,5,9H2,(H,20,24)
• InChIKey: XREQWVFDAMYRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244530
• PubChem CID: 54686427

CALCULATED PROPERTIES

• Acid pKa: 5.805255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7357022
• LogD (pH = 7.4): 0.3228282
• Log P: 1.9100983
• Molar Refractivity: 94.5305 cm^3
• Polarizability: 34.80609 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds