N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide

• ChemBase ID: 180597
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12oc(=O)cc(c1ccc(c2)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H11NO3/c1-7-5-12(15)16-11-6-9(13-8(2)14)3-4-10(7)11/h3-6H,1-2H3,(H,13,14)
• InChIKey: AOVJSWHKUGNIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide
• IUPAC Traditional name: N-(4-methyl-2-oxochromen-7-yl)acetamide

Database IDs

• PubChem SID: 164236507
• PubChem CID: 927433

CALCULATED PROPERTIES

• Acid pKa: 13.973143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3204646
• LogD (pH = 7.4): 1.3204645
• Log P: 1.3204646
• Molar Refractivity: 60.6936 cm^3
• Polarizability: 22.428783 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds