13-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,11-pentaene-12-carboxylic acid

• ChemBase ID: 30365
• Molecular Formular: C11H6N2O3S
• Molecular Mass: 246.24194
• Monoisotopic Mass: 246.00991306
• SMILES: n12c(ncc(c1=O)C(=O)O)sc1c2cccc1
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)c1ccccc1s2
• InChI: InChI=1S/C11H6N2O3S/c14-9-6(10(15)16)5-12-11-13(9)7-3-1-2-4-8(7)17-11/h1-5H,(H,15,16)
• InChIKey: PIINGSXUWUVNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,11-pentaene-12-carboxylic acid
• IUPAC Traditional name: 13-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,11-pentaene-12-carboxylic acid
• Synonyms: 4-Oxo-4H-9-thia-1,4a-diaza-fluorene-3-carboxylic acid

Database IDs

• MDL Number: MFCD00126794
• PubChem SID: 160993672
• PubChem CID: 2725859

CALCULATED PROPERTIES

• Acid pKa: 3.2245662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51583314
• LogD (pH = 7.4): -1.7026681
• Log P: 1.738352
• Molar Refractivity: 61.8848 cm^3
• Polarizability: 23.396738 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false