2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetamide

• ChemBase ID: 214034
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N)c(ccc3)C
• Canonical SMILES: NC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C16H13NO5/c1-8-3-2-4-10-15(20)14-11(18)5-9(21-7-13(17)19)6-12(14)22-16(8)10/h2-6,18H,7H2,1H3,(H2,17,19)
• InChIKey: QFVMBRPJZALENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetamide
• IUPAC Traditional name: 2-[(1-hydroxy-5-methyl-9-oxoxanthen-3-yl)oxy]acetamide

Database IDs

• PubChem SID: 164269944
• PubChem CID: 6221883

CALCULATED PROPERTIES

• Acid pKa: 9.519996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3328245
• LogD (pH = 7.4): 2.3296106
• Log P: 2.3328657
• Molar Refractivity: 78.2084 cm^3
• Polarizability: 29.959787 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds