5-methyl-2-oxo-2H,3H,4H-pyrano[3,2-c]quinoline-9-carboxylic acid

• ChemBase ID: 195066
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c12c3c(nc(c1CCC(=O)O2)C)ccc(c3)C(=O)O
• Canonical SMILES: O=C1CCc2c(O1)c1cc(ccc1nc2C)C(=O)O
• InChI: InChI=1S/C14H11NO4/c1-7-9-3-5-12(16)19-13(9)10-6-8(14(17)18)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,17,18)
• InChIKey: BKMLBBUERSXYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-oxo-2H,3H,4H-pyrano[3,2-c]quinoline-9-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-oxo-3H,4H-pyrano[3,2-c]quinoline-9-carboxylic acid

Database IDs

• PubChem SID: 164250976
• PubChem CID: 907061

CALCULATED PROPERTIES

• Acid pKa: 3.4872966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10267691
• LogD (pH = 7.4): -0.9348672
• Log P: -0.0740549
• Molar Refractivity: 66.2243 cm^3
• Polarizability: 26.577614 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds