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

• ChemBase ID: 202375
• 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)NC(C(=O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C16H16ClNO6/c1-7-9(3-4-14(20)18-8(2)15(21)22)16(23)24-13-6-12(19)11(17)5-10(7)13/h5-6,8,19H,3-4H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: FCYSSYDOGGGXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258285
• PubChem CID: 5902721

CALCULATED PROPERTIES

• Acid pKa: 3.3740938
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.37539917
• LogD (pH = 7.4): -2.7574766
• Log P: 1.8111607
• Molar Refractivity: 85.1382 cm^3
• Polarizability: 32.969482 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