2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 204167
• Molecular Formular: C17H17ClN2O7
• Molecular Mass: 396.77908
• Monoisotopic Mass: 396.07242857
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc(Cl)c(c2)OC
• InChI: InChI=1S/C17H17ClN2O7/c1-8-9-3-11(18)13(26-2)5-12(9)27-17(25)10(8)4-14(21)19-6-15(22)20-7-16(23)24/h3,5H,4,6-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: WTLFVEAWBFMUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164260077
• PubChem CID: 1767990

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0618067
• LogD (pH = 7.4): -3.5063858
• Log P: -0.16156146
• Molar Refractivity: 93.3291 cm^3
• Polarizability: 36.172836 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