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

• ChemBase ID: 205202
• Molecular Formular: C15H14ClNO6
• Molecular Mass: 339.72776
• Monoisotopic Mass: 339.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCC(=O)O
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C15H14ClNO6/c1-7-8-3-10(16)12(22-2)5-11(8)23-15(21)9(7)4-13(18)17-6-14(19)20/h3,5H,4,6H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: GHDJOENZXKNYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261112
• PubChem CID: 1772229

CALCULATED PROPERTIES

• Acid pKa: 3.1200778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4082724
• LogD (pH = 7.4): -2.5147543
• Log P: 0.9437218
• Molar Refractivity: 80.5256 cm^3
• Polarizability: 31.216879 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