2,4,7-trinitro-9H-fluorene

• ChemBase ID: 79693
• Molecular Formular: C13H7N3O6
• Molecular Mass: 301.21118
• Monoisotopic Mass: 301.03348496
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1)[N+](=O)[O-])C2)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1c1ccc(cc1C2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H7N3O6/c17-14(18)9-1-2-11-7(4-9)3-8-5-10(15(19)20)6-12(13(8)11)16(21)22/h1-2,4-6H,3H2
• InChIKey: PDEJYRZFAJILSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trinitro-9H-fluorene
• IUPAC Traditional name: 2,4,7-trinitro-9H-fluorene
• Synonyms: 2,4,7-trinitro-9H-fluorene

Database IDs

• MDL Number: MFCD00180005
• PubChem SID: 162044456
• PubChem CID: 214794

CALCULATED PROPERTIES

• Acid pKa: 13.034576
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.558972
• LogD (pH = 7.4): 3.558971
• Log P: 3.558972
• Molar Refractivity: 76.8475 cm^3
• Polarizability: 28.005764 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true