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

• ChemBase ID: 204275
• 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)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCC(=O)O
• InChI: InChI=1S/C16H16ClNO6/c1-8-9-5-11(17)12(19)7-13(9)24-16(23)10(8)6-14(20)18-4-2-3-15(21)22/h5,7,19H,2-4,6H2,1H3,(H,18,20)(H,21,22)
• InChIKey: FGZQNHTYQBQYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260185
• PubChem CID: 5920457

CALCULATED PROPERTIES

• Log P: 1.3235017
• Molar Refractivity: 85.4977 cm^3
• Polarizability: 32.969395 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.835749
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.41864297
• LogD (pH = 7.4): -3.0881307

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds