2-(4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinolin-3-yl)acetic acid

• ChemBase ID: 184132
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CCC)CC(=O)O
• Canonical SMILES: CCCn1c(=O)c(CC(=O)O)c(c2c1cccc2)O
• InChI: InChI=1S/C14H15NO4/c1-2-7-15-11-6-4-3-5-9(11)13(18)10(14(15)19)8-12(16)17/h3-6,18H,2,7-8H2,1H3,(H,16,17)
• InChIKey: ZBXZXVLEXGDWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinolin-3-yl)acetic acid
• IUPAC Traditional name: (4-hydroxy-2-oxo-1-propylquinolin-3-yl)acetic acid

Database IDs

• PubChem SID: 164240042
• PubChem CID: 54683819

CALCULATED PROPERTIES

• Acid pKa: 4.053868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35860014
• LogD (pH = 7.4): -2.4101694
• Log P: 1.1068692
• Molar Refractivity: 70.1835 cm^3
• Polarizability: 26.513853 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds