3-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 185200
• Molecular Formular: C14H13NO6
• Molecular Mass: 291.25612
• Monoisotopic Mass: 291.07428714
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCCC(=O)O
• InChI: InChI=1S/C14H13NO6/c16-12(15-6-5-13(17)18)8-20-10-3-1-9-2-4-14(19)21-11(9)7-10/h1-4,7H,5-6,8H2,(H,15,16)(H,17,18)
• InChIKey: SNGBQLVSLPMLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164241110
• PubChem CID: 1794792

CALCULATED PROPERTIES

• Acid pKa: 3.6643016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5978885
• LogD (pH = 7.4): -3.0841036
• Log P: 0.23540115
• Molar Refractivity: 71.5993 cm^3
• Polarizability: 27.43283 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