4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 122042
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: n1c(c(=O)ccn1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(ccc1=O)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-9-6-7-13(12-10(9)11(15)16)8-4-2-1-3-5-8/h1-7H,(H,15,16)
• InChIKey: GNPMPJJBVVFDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-1-phenylpyridazine-3-carboxylic acid
• Synonyms: 4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

Database IDs

• PubChem SID: 162216395
• PubChem CID: 1481296

CALCULATED PROPERTIES

• Acid pKa: 3.4098992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27069393
• LogD (pH = 7.4): -1.051593
• Log P: 2.3487995
• Molar Refractivity: 67.2428 cm^3
• Polarizability: 21.0507 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true