sodium 5-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

• ChemBase ID: 182954
• Molecular Formular: C18H9NaO6
• Molecular Mass: 344.25023
• Monoisotopic Mass: 344.02968229
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1cc2cc(oc2cc1)C(=O)[O-].[Na+]
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)cc(o2)C(=O)[O-].[Na+]
• InChI: InChI=1S/C18H10O6.Na/c19-11-2-3-12-15(7-11)23-8-13(17(12)20)9-1-4-14-10(5-9)6-16(24-14)18(21)22;/h1-8,19H,(H,21,22);/q;+1/p-1
• InChIKey: OFVZKZARNWAQBL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: sodium 5-(7-hydroxy-4-oxochromen-3-yl)-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164238864
• PubChem CID: 23704758

CALCULATED PROPERTIES

• Acid pKa: 3.0987406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35595384
• LogD (pH = 7.4): -1.6375002
• Log P: 2.7707105
• Molar Refractivity: 94.533 cm^3
• Polarizability: 32.505123 Å^3
• Polar Surface Area: 99.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds