3-(carboxymethyl)-6-methyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 192774
• Molecular Formular: C19H15NO4
• Molecular Mass: 321.3267
• Monoisotopic Mass: 321.10010797
• SMILES: c1(c(c2c(nc1c1ccccc1)ccc(c2)C)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(nc2c(c1C(=O)O)cc(cc2)C)c1ccccc1
• InChI: InChI=1S/C19H15NO4/c1-11-7-8-15-13(9-11)17(19(23)24)14(10-16(21)22)18(20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: VVUSATDXAXUWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-6-methyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-(carboxymethyl)-6-methyl-2-phenylquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 164248684
• PubChem CID: 712888

CALCULATED PROPERTIES

• Acid pKa: 3.4770582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9286183
• LogD (pH = 7.4): -2.2300901
• Log P: 3.9727287
• Molar Refractivity: 88.3485 cm^3
• Polarizability: 36.185932 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds