4-oxo-1H,4H-benzo[h]quinoline-3-carboxylic acid

• ChemBase ID: 311253
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1(c(=O)c2c([nH]c1)c1c(cc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c(c1=O)ccc1c2cccc1
• InChI: InChI=1S/C14H9NO3/c16-13-10-6-5-8-3-1-2-4-9(8)12(10)15-7-11(13)14(17)18/h1-7H,(H,15,16)(H,17,18)
• InChIKey: QGOKEDVMXJBTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,4H-benzo[h]quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-1H-benzo[h]quinoline-3-carboxylic acid
• Synonyms: 4-oxo-1,4-dihydrobenzo[h]quinoline-3-carboxylic acid

Database IDs

• CAS Number: 51726-83-1
• MDL Number: MFCD01829197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3884144
• LogD (pH = 7.4): 1.31498
• Log P: 2.5266497
• Molar Refractivity: 67.5432 cm^3
• Polarizability: 25.921276 Å^3
• Polar Surface Area: 66.4 Å^2