4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

• ChemBase ID: 56992
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1cc2c3c(c1)c(=O)c(cn3CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cn2CCCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C13H11NO3/c15-12-9-5-1-3-8-4-2-6-14(11(8)9)7-10(12)13(16)17/h1,3,5,7H,2,4,6H2,(H,16,17)
• InChIKey: VQLDRXZBNUFGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid; 4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid; 4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• Synonyms: 1-Oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid

Database IDs

• CAS Number: 42835-54-1
• MDL Number: MFCD04054578
• PubChem SID: 162061755
• PubChem CID: 1531803

CALCULATED PROPERTIES

• Acid pKa: 6.1435804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7686744
• LogD (pH = 7.4): 0.5800321
• Log P: 1.8575627
• Molar Refractivity: 63.2384 cm^3
• Polarizability: 23.164629 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false