3-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]propanoic acid

• ChemBase ID: 201731
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCCC(=O)O)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NCCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-8-11(17)3-2-10-9(7-14(21)22-15(8)10)6-12(18)16-5-4-13(19)20/h2-3,7,17H,4-6H2,1H3,(H,16,18)(H,19,20)
• InChIKey: ICHULAFRFDVMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164257641
• PubChem CID: 5417227

CALCULATED PROPERTIES

• Acid pKa: 3.6803248
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2699825
• LogD (pH = 7.4): -2.8271213
• Log P: 0.54866666
• Molar Refractivity: 76.622 cm^3
• Polarizability: 29.117414 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds