3-(6-methylpyridazin-3-yl)benzoic acid

• ChemBase ID: 841675
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: n1nc(ccc1c1cc(C(=O)O)ccc1)C
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H10N2O2/c1-8-5-6-11(14-13-8)9-3-2-4-10(7-9)12(15)16/h2-7H,1H3,(H,15,16)
• InChIKey: UAZTVNLFZADHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methylpyridazin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(6-methylpyridazin-3-yl)benzoic acid
• Synonyms: 3-(6-methylpyridazin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9994578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.038141843
• LogD (pH = 7.4): -1.5896025
• Log P: 1.2383137
• Molar Refractivity: 60.3763 cm^3
• Polarizability: 23.581463 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.01
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2