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

• ChemBase ID: 205990
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: Cc1c(CC(=O)NC(C(=O)O)CCCC)c(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C18H20ClNO6/c1-3-4-5-13(17(23)24)20-16(22)7-11-9(2)10-6-12(19)14(21)8-15(10)26-18(11)25/h6,8,13,21H,3-5,7H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: MRANCLJERLPCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261900
• PubChem CID: 5862369

CALCULATED PROPERTIES

• Acid pKa: 3.423414
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63752866
• LogD (pH = 7.4): -1.7853478
• Log P: 2.7782516
• Molar Refractivity: 94.2632 cm^3
• Polarizability: 36.615314 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds