2-(8-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 123723
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: n1(c2c(c(=O)cc1)cccc2Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)c2c1c(Cl)ccc2
• InChI: InChI=1S/C11H8ClNO3/c12-8-3-1-2-7-9(14)4-5-13(11(7)8)6-10(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: RFTWUNZCBKLDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (8-chloro-4-oxoquinolin-1-yl)acetic acid
• Synonyms: 2-(8-chloro-4-oxoquinolin-1(4H)-yl)acetic acid

Database IDs

• PubChem SID: 162218076
• PubChem CID: 33779147

CALCULATED PROPERTIES

• Acid pKa: 3.6438756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.014876173
• LogD (pH = 7.4): -1.4593303
• Log P: 1.8678904
• Molar Refractivity: 60.1429 cm^3
• Polarizability: 22.22211 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true