2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 122597
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CC(Cc2c1cc(C(=O)O)c(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C16H13NO4/c18-14-7-10(9-4-2-1-3-5-9)6-13-11(14)8-12(16(20)21)15(19)17-13/h1-5,8,10H,6-7H2,(H,17,19)(H,20,21)
• InChIKey: YPMYRRHALDQQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162216950
• PubChem CID: 13572418

CALCULATED PROPERTIES

• Acid pKa: 3.829801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36697558
• LogD (pH = 7.4): -1.9421222
• Log P: 1.3064438
• Molar Refractivity: 76.8803 cm^3
• Polarizability: 28.624931 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true