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

• ChemBase ID: 106385
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: Cc1cc(=O)oc2c1ccc(NC(=O)CN)c2
• Canonical SMILES: NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H12N2O3/c1-7-4-12(16)17-10-5-8(2-3-9(7)10)14-11(15)6-13/h2-5H,6,13H2,1H3,(H,14,15)
• InChIKey: KYIPWSXYZXKCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide
• IUPAC Traditional name: 2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
• Synonyms: L-Gly-AMC; L-G-AMC; L-Gly-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105428
• PubChem CID: 688482

CALCULATED PROPERTIES

• Acid pKa: 13.177871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9767216
• LogD (pH = 7.4): -0.28232232
• Log P: 0.39633474
• Molar Refractivity: 64.0533 cm^3
• Polarizability: 23.95785 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true