4-amino-6-nitroquinoline-3-carboxylic acid

• ChemBase ID: 124635
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: c1(c(c2cc([N+](=O)[O-])ccc2nc1)N)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C10H7N3O4/c11-9-6-3-5(13(16)17)1-2-8(6)12-4-7(9)10(14)15/h1-4H,(H2,11,12)(H,14,15)
• InChIKey: MGJCQIPPSDGTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218988
• PubChem CID: 33730730

CALCULATED PROPERTIES

• Acid pKa: 2.9144573
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.0133535955
• LogD (pH = 7.4): -0.20617247
• Log P: -0.009654755
• Molar Refractivity: 59.2606 cm^3
• Polarizability: 22.325449 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true