2-{2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 200704
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-9-11-4-3-10(25-2)5-13(11)26-17(24)12(9)6-14(20)18-7-15(21)19-8-16(22)23/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: MSNODDKZXITETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256614
• PubChem CID: 1758673

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.665851
• LogD (pH = 7.4): -4.110412
• Log P: -0.76560616
• Molar Refractivity: 88.5243 cm^3
• Polarizability: 34.205963 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