2-{2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 206122
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-8-3-11(20)16-9(2)10(17(25)26-12(16)4-8)5-13(21)18-6-14(22)19-7-15(23)24/h3-4,20H,5-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
• InChIKey: WSHGTDWZZRCLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164262032
• PubChem CID: 6303356

CALCULATED PROPERTIES

• Acid pKa: 3.5948963
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3012898
• LogD (pH = 7.4): -3.9310946
• Log P: -0.3980788
• Molar Refractivity: 89.0832 cm^3
• Polarizability: 34.06895 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds