2-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido]acetic acid

• ChemBase ID: 201260
• Molecular Formular: C14H13NO6
• Molecular Mass: 291.25612
• Monoisotopic Mass: 291.07428714
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)NCC(=O)O
• InChI: InChI=1S/C14H13NO6/c1-20-9-2-3-10-8(4-12(16)15-7-13(17)18)5-14(19)21-11(10)6-9/h2-3,5-6H,4,7H2,1H3,(H,15,16)(H,17,18)
• InChIKey: BZWCTSYGSLDZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257170
• PubChem CID: 908790

CALCULATED PROPERTIES

• Acid pKa: 3.1810248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3509722
• LogD (pH = 7.4): -3.5045946
• Log P: -0.055873387
• Molar Refractivity: 71.3637 cm^3
• Polarizability: 27.432056 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds