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

• ChemBase ID: 181697
• Molecular Formular: C14H13NO6
• Molecular Mass: 291.25612
• Monoisotopic Mass: 291.07428714
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(C(=O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C14H13NO6/c1-8(14(18)19)15-12(16)7-20-10-4-2-9-3-5-13(17)21-11(9)6-10/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19)
• InChIKey: UDRVTWQZLDGECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237607
• PubChem CID: 3782137

CALCULATED PROPERTIES

• Acid pKa: 3.1432302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7632813
• LogD (pH = 7.4): -2.8877547
• Log P: 0.5671527
• Molar Refractivity: 71.3938 cm^3
• Polarizability: 27.43283 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Derivatives & analogs of Natural Compounds