2-[(1E)-1-phenylprop-1-en-2-yl]quinoline-4-carboxylic acid

• ChemBase ID: 192369
• Molecular Formular: C19H15NO2
• Molecular Mass: 289.3279
• Monoisotopic Mass: 289.11027873
• SMILES: c1(cc(nc2c1cccc2)/C(=C/c1ccccc1)/C)C(=O)O
• Canonical SMILES: C/C(=C\c1ccccc1)/c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C19H15NO2/c1-13(11-14-7-3-2-4-8-14)18-12-16(19(21)22)15-9-5-6-10-17(15)20-18/h2-12H,1H3,(H,21,22)/b13-11+
• InChIKey: FDMWQJITAOQCTD-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-1-phenylprop-1-en-2-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[(1E)-1-phenylprop-1-en-2-yl]quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 164248279
• PubChem CID: 6241227

CALCULATED PROPERTIES

• Acid pKa: 3.574328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8819835
• LogD (pH = 7.4): 1.4578284
• Log P: 4.8135695
• Molar Refractivity: 86.6003 cm^3
• Polarizability: 34.359985 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds