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

• ChemBase ID: 193254
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)NCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-9-10(2)17(24)26-13-5-11(3-4-12(9)13)25-8-15(21)18-6-14(20)19-7-16(22)23/h3-5H,6-8H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: WRYKBKCLQJZNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249164
• PubChem CID: 1792909

CALCULATED PROPERTIES

• Acid pKa: 3.3302348
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5660748
• LogD (pH = 7.4): -3.8314822
• Log P: -0.41194972
• Molar Refractivity: 88.3425 cm^3
• Polarizability: 34.20554 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds