2-{3-[4-(methylsulfanyl)phenyl]-6-oxo-1,6-dihydropyridazin-1-yl}acetic acid

• ChemBase ID: 124602
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: n1(nc(ccc1=O)c1ccc(SC)cc1)CC(=O)O
• Canonical SMILES: CSc1ccc(cc1)c1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C13H12N2O3S/c1-19-10-4-2-9(3-5-10)11-6-7-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: XKYGGXKBSZMAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218955
• PubChem CID: 51052026

CALCULATED PROPERTIES

• Acid pKa: 3.3930917
• H Donor: 1
• LogD (pH = 5.5): -0.4044197
• LogD (pH = 7.4): -1.7148924
• Log P: 1.6897591
• Molar Refractivity: 74.4436 cm^3
• Polarizability: 27.757172 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4