9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

• ChemBase ID: 16069
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c12c3n(cc(c1=O)C(=O)O)CCc3ccc2
• Canonical SMILES: OC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C12H9NO3/c14-11-8-3-1-2-7-4-5-13(10(7)8)6-9(11)12(15)16/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: KEWPFFOUNDGKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid; 9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• IUPAC Traditional name: 9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid; 9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• Synonyms: 6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxylic acid; 6-Oxo-1,2-dihydro-6H-pyrrolo-[3,2,1-ij]quinoline-5-carboxylic acid

Database IDs

• CAS Number: 40400-68-8
• MDL Number: MFCD00667557
• PubChem SID: 160979376
• PubChem CID: 755589

CALCULATED PROPERTIES

• Acid pKa: 6.0389814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3027511
• LogD (pH = 7.4): 0.03639922
• Log P: 1.4129939
• Molar Refractivity: 58.6374 cm^3
• Polarizability: 21.331343 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