2,5-dioxo-2H,5H,10H-pyrano[2,3-b]quinoline-3-carboxylic acid

• ChemBase ID: 199940
• Molecular Formular: C13H7NO5
• Molecular Mass: 257.19838
• Monoisotopic Mass: 257.03242233
• SMILES: c12c(oc(=O)c(c1)C(=O)O)[nH]c1c(c2=O)cccc1
• Canonical SMILES: OC(=O)c1cc2c(oc1=O)[nH]c1c(c2=O)cccc1
• InChI: InChI=1S/C13H7NO5/c15-10-6-3-1-2-4-9(6)14-11-7(10)5-8(12(16)17)13(18)19-11/h1-5H,(H,14,15)(H,16,17)
• InChIKey: DTFBDHDLNFRHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-2H,5H,10H-pyrano[2,3-b]quinoline-3-carboxylic acid
• IUPAC Traditional name: 2,5-dioxo-10H-pyrano[2,3-b]quinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164255850
• PubChem CID: 908312

CALCULATED PROPERTIES

• Acid pKa: 3.3842206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33401376
• LogD (pH = 7.4): -1.7253666
• Log P: 1.7695962
• Molar Refractivity: 75.1971 cm^3
• Polarizability: 23.851799 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds