2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase ID: 124625
• Molecular Formular: C12H9FN2O3
• Molecular Mass: 248.2098632
• Monoisotopic Mass: 248.05972038
• SMILES: n1(nc(ccc1=O)c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H9FN2O3/c13-9-3-1-8(2-4-9)10-5-6-11(16)15(14-10)7-12(17)18/h1-6H,7H2,(H,17,18)
• InChIKey: MWWPTWKMWCATES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC Traditional name: [3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetic acid
• Synonyms: 2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)acetic acid

Database IDs

• PubChem SID: 162218978
• PubChem CID: 24252572

CALCULATED PROPERTIES

• Acid pKa: 3.382799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89976937
• LogD (pH = 7.4): -2.2029555
• Log P: 1.2042439
• Molar Refractivity: 61.9011 cm^3
• Polarizability: 22.635653 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true