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

• ChemBase ID: 200958
• Molecular Formular: C14H13NO6
• Molecular Mass: 291.25612
• Monoisotopic Mass: 291.07428714
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)NCCC(=O)O
• InChI: InChI=1S/C14H13NO6/c16-9-1-2-10-8(6-14(20)21-11(10)7-9)5-12(17)15-4-3-13(18)19/h1-2,6-7,16H,3-5H2,(H,15,17)(H,18,19)
• InChIKey: QLSUBFSMMXVCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256868
• PubChem CID: 5417212

CALCULATED PROPERTIES

• Acid pKa: 3.6469288
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8171486
• LogD (pH = 7.4): -3.4465501
• Log P: 0.035245296
• Molar Refractivity: 71.5808 cm^3
• Polarizability: 27.364922 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