5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid

• ChemBase ID: 365980
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(ncc(c2c(ccc(c2)C)OC)nc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1cnc(cn1)C(=O)O)C
• InChI: InChI=1S/C13H12N2O3/c1-8-3-4-12(18-2)9(5-8)10-6-15-11(7-14-10)13(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: WYUBZPDCEZNQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid
• Synonyms: 5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.490341
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.031613346
• LogD (pH = 7.4): -1.4083343
• Log P: 1.97016
• Molar Refractivity: 64.897 cm^3
• Polarizability: 26.106245 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -1.81
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3