2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase ID: 195236
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-2-9-5-15(20)22-12-6-10(3-4-11(9)12)21-8-13(17)16-7-14(18)19/h3-6H,2,7-8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: FOJPDRITXTUUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC Traditional name: {2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamido}acetic acid

Database IDs

• PubChem SID: 164251146
• PubChem CID: 907119

CALCULATED PROPERTIES

• Acid pKa: 3.057617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6674374
• LogD (pH = 7.4): -2.7249885
• Log P: 0.7423517
• Molar Refractivity: 75.7829 cm^3
• Polarizability: 29.255394 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds