11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid

• ChemBase ID: 10139
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C12H9NO3/c14-11-9(12(15)16)6-8-3-1-2-7-4-5-13(11)10(7)8/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: NEJGAPBPTIGUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid
• IUPAC Traditional name: 11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid
• Synonyms: 4-Oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-5-carboxylic acid; 1,2-Dihydro-4-oxo-pyrrolo[3,2,1-ij]-quinoline-5-carboxylic acid

Database IDs

• CAS Number: 386715-43-1
• MDL Number: MFCD01567795
• PubChem SID: 160973446
• PubChem CID: 2761135

CALCULATED PROPERTIES

• Acid pKa: 3.5155857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88839555
• LogD (pH = 7.4): -2.2823477
• Log P: 1.08834
• Molar Refractivity: 57.779 cm^3
• Polarizability: 21.48043 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >234°C(dec); >234(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false