1-(4-methoxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 122123
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: n1c(c(=O)ccn1c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1ccc(=O)c(n1)C(=O)O
• InChI: InChI=1S/C12H10N2O4/c1-18-9-4-2-8(3-5-9)14-7-6-10(15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: IDQXMDYMPOLSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(4-methoxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

Database IDs

• PubChem SID: 162216476
• PubChem CID: 1484997

CALCULATED PROPERTIES

• Acid pKa: 3.012974
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25961217
• LogD (pH = 7.4): -1.2819037
• Log P: 2.1911283
• Molar Refractivity: 73.706 cm^3
• Polarizability: 23.599112 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true