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

• ChemBase ID: 204236
• Molecular Formular: C16H16ClNO6
• Molecular Mass: 353.75434
• Monoisotopic Mass: 353.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCC(=O)O
• InChI: InChI=1S/C16H16ClNO6/c1-8-9(2-3-14(20)18-5-4-15(21)22)16(23)24-13-7-12(19)11(17)6-10(8)13/h6-7,19H,2-5H2,1H3,(H,18,20)(H,21,22)
• InChIKey: HQDMKVWTQXIZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260146
• PubChem CID: 6141490

CALCULATED PROPERTIES

• Acid pKa: 3.8187275
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2778585
• LogD (pH = 7.4): -2.9329362
• Log P: 1.4794091
• Molar Refractivity: 85.3437 cm^3
• Polarizability: 32.969482 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds