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

• ChemBase ID: 204054
• Molecular Formular: C16H16ClNO6
• Molecular Mass: 353.75434
• Monoisotopic Mass: 353.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C16H16ClNO6/c1-3-11(15(21)22)18-14(20)5-9-7(2)8-4-10(17)12(19)6-13(8)24-16(9)23/h4,6,11,19H,3,5H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: TWMYLEWXZNZDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259964
• PubChem CID: 5938399

CALCULATED PROPERTIES

• Acid pKa: 3.2660716
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4016559
• LogD (pH = 7.4): -2.7107644
• Log P: 1.8891144
• Molar Refractivity: 85.0612 cm^3
• Polarizability: 32.969395 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds