4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylic acid

• ChemBase ID: 187497
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CC=C)O
• Canonical SMILES: C=CCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-3-4-10-8(2)15-12-6-5-9(14(17)18)7-11(12)13(10)16/h3,5-7H,1,4H2,2H3,(H,15,16)(H,17,18)
• InChIKey: WHQPHLFUQUQLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylic acid

Database IDs

• PubChem SID: 164243407
• PubChem CID: 768488

CALCULATED PROPERTIES

• Acid pKa: 4.130977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2642481
• LogD (pH = 7.4): -0.4069464
• Log P: 2.4684558
• Molar Refractivity: 68.0952 cm^3
• Polarizability: 26.913143 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds