4-aminoquinoline-3,6-dicarboxylic acid

• ChemBase ID: 119878
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: c1(c(c2cc(C(=O)O)ccc2nc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C11H8N2O4/c12-9-6-3-5(10(14)15)1-2-8(6)13-4-7(9)11(16)17/h1-4H,(H2,12,13)(H,14,15)(H,16,17)
• InChIKey: XTDGQTISPFLAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminoquinoline-3,6-dicarboxylic acid
• IUPAC Traditional name: 4-aminoquinoline-3,6-dicarboxylic acid
• Synonyms: 4-aminoquinoline-3,6-dicarboxylic acid

Database IDs

• PubChem SID: 162108015
• PubChem CID: 24206104

CALCULATED PROPERTIES

• Acid pKa: 2.8021715
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2309752
• LogD (pH = 7.4): -3.7001762
• Log P: -0.26467037
• Molar Refractivity: 59.1921 cm^3
• Polarizability: 22.770126 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true