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

• ChemBase ID: 206518
• Molecular Formular: C16H16ClNO6
• Molecular Mass: 353.75434
• Monoisotopic Mass: 353.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1cc(Cl)c(c2)OC
• InChI: InChI=1S/C16H16ClNO6/c1-8-9-5-11(17)13(23-2)7-12(9)24-16(22)10(8)6-14(19)18-4-3-15(20)21/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: JXBGIIKDQFUWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262428
• PubChem CID: 1775830

CALCULATED PROPERTIES

• Acid pKa: 3.7296999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5893788
• LogD (pH = 7.4): -2.112529
• Log P: 1.1807345
• Molar Refractivity: 85.225 cm^3
• Polarizability: 33.03697 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds