4-hydroxy-6-nitroquinoline-3-carboxylic acid

• ChemBase ID: 124443
• Molecular Formular: C10H6N2O5
• Molecular Mass: 234.16504
• Monoisotopic Mass: 234.0276713
• SMILES: c1(c(c2cc([N+](=O)[O-])ccc2nc1)O)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H6N2O5/c13-9-6-3-5(12(16)17)1-2-8(6)11-4-7(9)10(14)15/h1-4H,(H,11,13)(H,14,15)
• InChIKey: HVEINHUJRQCZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-nitroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-nitroquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-6-nitroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218796
• PubChem CID: 96508

CALCULATED PROPERTIES

• Acid pKa: 3.5608761
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.064440094
• LogD (pH = 7.4): -1.3058777
• Log P: 2.0749023
• Molar Refractivity: 56.5411 cm^3
• Polarizability: 21.826721 Å^3
• Polar Surface Area: 116.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true