N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)acetamide

• ChemBase ID: 186853
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)C)c(c2)C
• Canonical SMILES: CC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C13H13NO3/c1-7-5-13(16)17-12-4-8(2)11(6-10(7)12)14-9(3)15/h4-6H,1-3H3,(H,14,15)
• InChIKey: WLDILUCRJMIQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)acetamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)acetamide

Database IDs

• PubChem SID: 164242763
• PubChem CID: 933190

CALCULATED PROPERTIES

• Acid pKa: 14.70228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.833886
• LogD (pH = 7.4): 1.8338859
• Log P: 1.833886
• Molar Refractivity: 65.7348 cm^3
• Polarizability: 24.19014 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