sodium 2-{[4-oxo-3-(pyridin-2-yl)-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 184679
• Molecular Formular: C16H10NNaO5
• Molecular Mass: 319.24407
• Monoisotopic Mass: 319.04566671
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)[O-])cc2)c1ncccc1.[Na+]
• Canonical SMILES: [O-]C(=O)COc1ccc2c(c1)occ(c2=O)c1ccccn1.[Na+]
• InChI: InChI=1S/C16H11NO5.Na/c18-15(19)9-21-10-4-5-11-14(7-10)22-8-12(16(11)20)13-3-1-2-6-17-13;/h1-8H,9H2,(H,18,19);/q;+1/p-1
• InChIKey: KHZAWMILPOPRSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[4-oxo-3-(pyridin-2-yl)-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: sodium 2-{[4-oxo-3-(pyridin-2-yl)chromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164240589
• PubChem CID: 23704767

CALCULATED PROPERTIES

• Acid pKa: 2.5480423
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.80424374
• LogD (pH = 7.4): -1.6669395
• Log P: 1.1834375
• Molar Refractivity: 86.5962 cm^3
• Polarizability: 29.17975 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Derivatives of Natural Compounds