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

• ChemBase ID: 207015
• Molecular Formular: C14H12ClNO6
• Molecular Mass: 325.70118
• Monoisotopic Mass: 325.03531479
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)O
• InChI: InChI=1S/C14H12ClNO6/c1-6-7-2-9(15)10(17)4-11(7)22-14(21)8(6)3-12(18)16-5-13(19)20/h2,4,17H,3,5H2,1H3,(H,16,18)(H,19,20)
• InChIKey: HOIBOVQFQKRSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262925
• PubChem CID: 5780722

CALCULATED PROPERTIES

• Acid pKa: 3.125411
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6251048
• LogD (pH = 7.4): -3.826694
• Log P: 0.7978277
• Molar Refractivity: 76.0433 cm^3
• Polarizability: 29.332651 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds