7-hydroxycinnoline-3-carboxylic acid

• ChemBase ID: 796058
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1c(cc2nnc(cc2c1)C(=O)O)O
• Canonical SMILES: Oc1ccc2c(c1)nnc(c2)C(=O)O
• InChI: InChI=1S/C9H6N2O3/c12-6-2-1-5-3-8(9(13)14)11-10-7(5)4-6/h1-4,12H,(H,13,14)
• InChIKey: NMIAYQDVPQPUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxycinnoline-3-carboxylic acid
• IUPAC Traditional name: 7-hydroxycinnoline-3-carboxylic acid
• Synonyms: 7-hydroxycinnoline-3-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 0.43922383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0768065
• LogD (pH = 7.4): -2.5089626
• Log P: 0.8909984
• Molar Refractivity: 48.7077 cm^3
• Polarizability: 19.012842 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%