8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

• ChemBase ID: 119992
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: c1(c(c2c(nc1)cc1c(c2)OCO1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cc1c(c2)OCO1
• InChI: InChI=1S/C11H7NO5/c13-10-5-1-8-9(17-4-16-8)2-7(5)12-3-6(10)11(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: SNHCYVGJJIKKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
• IUPAC Traditional name: 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
• Synonyms: 8-hydroxy-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

Database IDs

• PubChem SID: 162108248
• PubChem CID: 152261

CALCULATED PROPERTIES

• Acid pKa: 3.776305
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.22283725
• LogD (pH = 7.4): -1.6127344
• Log P: 1.7581515
• Molar Refractivity: 54.9833 cm^3
• Polarizability: 22.394745 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds