N-(3-acetyl-2-hydroxy-4-methoxyphenyl)acetamide

• ChemBase ID: 79530
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N(c1ccc(c(c1O)C(=O)C)OC)C(=O)C
• Canonical SMILES: COc1ccc(c(c1C(=O)C)O)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-6(13)10-9(16-3)5-4-8(11(10)15)12-7(2)14/h4-5,15H,1-3H3,(H,12,14)
• InChIKey: XSUCJJYUYGUNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetyl-2-hydroxy-4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(3-acetyl-2-hydroxy-4-methoxyphenyl)acetamide
• Synonyms: N1-(3-acetyl-2-hydroxy-4-methoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD00100633
• PubChem SID: 162044293
• PubChem CID: 2775180

CALCULATED PROPERTIES

• Acid pKa: 9.496277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9573237
• LogD (pH = 7.4): 0.95393085
• Log P: 0.9573671
• Molar Refractivity: 59.7679 cm^3
• Polarizability: 22.121136 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true