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

• ChemBase ID: 205374
• Molecular Formular: C18H20ClNO6
• Molecular Mass: 381.8075
• Monoisotopic Mass: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCCCC(=O)O
• InChI: InChI=1S/C18H20ClNO6/c1-10-11-7-13(19)14(21)9-15(11)26-18(25)12(10)8-16(22)20-6-4-2-3-5-17(23)24/h7,9,21H,2-6,8H2,1H3,(H,20,22)(H,23,24)
• InChIKey: HLAOJUXNPHZMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261284
• PubChem CID: 5918918

CALCULATED PROPERTIES

• Acid pKa: 4.523704
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1258072
• LogD (pH = 7.4): -1.7366432
• Log P: 2.212639
• Molar Refractivity: 94.6997 cm^3
• Polarizability: 36.615314 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds