1-(carboxymethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 124296
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: c1(cn(c2c(c1=O)cccc2)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)Cn1cc(C(=O)O)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H9NO5/c14-10(15)6-13-5-8(12(17)18)11(16)7-3-1-2-4-9(7)13/h1-5H,6H2,(H,14,15)(H,17,18)
• InChIKey: HCHBTHLTTQIDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carboxymethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-(carboxymethyl)-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-(carboxymethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218649
• PubChem CID: 33778899

CALCULATED PROPERTIES

• Acid pKa: 3.6910803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.083097
• LogD (pH = 7.4): -3.9081867
• Log P: 0.85108876
• Molar Refractivity: 61.4124 cm^3
• Polarizability: 22.750288 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds