8-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 124162
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(=O)c2c(n(c1)CC)c(Cl)ccc2)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1c(Cl)ccc2
• InChI: InChI=1S/C12H10ClNO3/c1-2-14-6-8(12(16)17)11(15)7-4-3-5-9(13)10(7)14/h3-6H,2H2,1H3,(H,16,17)
• InChIKey: IYRPUFPMXWKUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 8-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218515
• PubChem CID: 304611

CALCULATED PROPERTIES

• Acid pKa: 5.916313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.19305
• LogD (pH = 7.4): 0.8401319
• Log P: 2.3339581
• Molar Refractivity: 64.8812 cm^3
• Polarizability: 24.046003 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true