7-hydroxy-4-oxo-3-phenoxy-4H-chromene-2-carboxylic acid

• ChemBase ID: 184448
• Molecular Formular: C16H10O6
• Molecular Mass: 298.247
• Monoisotopic Mass: 298.04773804
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1ccccc1)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C16H10O6/c17-9-6-7-11-12(8-9)22-15(16(19)20)14(13(11)18)21-10-4-2-1-3-5-10/h1-8,17H,(H,19,20)
• InChIKey: DOZGJJCODILUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-oxo-3-phenoxy-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-4-oxo-3-phenoxychromene-2-carboxylic acid

Database IDs

• PubChem SID: 164240358
• PubChem CID: 5420885

CALCULATED PROPERTIES

• Acid pKa: 2.0182745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.71956486
• LogD (pH = 7.4): -2.0501347
• Log P: 2.55057
• Molar Refractivity: 76.8016 cm^3
• Polarizability: 28.897224 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds