4,5,7-trinitro-9-oxo-9H-fluorene-2-carboxylic acid

• ChemBase ID: 79696
• Molecular Formular: C14H5N3O9
• Molecular Mass: 359.2042
• Monoisotopic Mass: 359.00257876
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])C(=O)O)C2=O)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2C(=O)c3c(c2c(c1)[N+](=O)[O-])c(cc(c3)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H5N3O9/c18-13-7-1-5(14(19)20)2-9(16(23)24)11(7)12-8(13)3-6(15(21)22)4-10(12)17(25)26/h1-4H,(H,19,20)
• InChIKey: OMIAKMRFSBNNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,7-trinitro-9-oxo-9H-fluorene-2-carboxylic acid
• IUPAC Traditional name: 4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
• Synonyms: 4,5,7-trinitro-9-oxo-9H-fluorene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00180009
• PubChem SID: 162044459
• PubChem CID: 2775334

CALCULATED PROPERTIES

• Acid pKa: 3.5002668
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.59269565
• LogD (pH = 7.4): -0.7911919
• Log P: 2.5841138
• Molar Refractivity: 84.942 cm^3
• Polarizability: 30.852911 Å^3
• Polar Surface Area: 191.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true