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

• ChemBase ID: 214677
• Molecular Formular: C15H11NO5
• Molecular Mass: 285.25154
• Monoisotopic Mass: 285.06372246
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N)cccc3
• Canonical SMILES: NC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C15H11NO5/c16-13(18)7-20-8-5-10(17)14-12(6-8)21-11-4-2-1-3-9(11)15(14)19/h1-6,17H,7H2,(H2,16,18)
• InChIKey: HFPPIBSQUZOTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270587
• PubChem CID: 6236272

CALCULATED PROPERTIES

• Acid pKa: 9.520753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8194033
• LogD (pH = 7.4): 1.8161948
• Log P: 1.8194443
• Molar Refractivity: 73.1672 cm^3
• Polarizability: 28.20084 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