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

• ChemBase ID: 204989
• Molecular Formular: C15H14ClNO6
• Molecular Mass: 339.72776
• Monoisotopic Mass: 339.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCC(=O)O
• InChI: InChI=1S/C15H14ClNO6/c1-7-8-4-10(16)11(18)6-12(8)23-15(22)9(7)5-13(19)17-3-2-14(20)21/h4,6,18H,2-3,5H2,1H3,(H,17,19)(H,20,21)
• InChIKey: MOZIUVCLVYYYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260899
• PubChem CID: 5816924

CALCULATED PROPERTIES

• Acid pKa: 3.7301867
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8096487
• LogD (pH = 7.4): -3.424526
• Log P: 1.0348405
• Molar Refractivity: 80.7427 cm^3
• Polarizability: 31.14972 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