1,3,8-trinitro-9H-fluorene

• ChemBase ID: 85314
• Molecular Formular: C13H7N3O6
• Molecular Mass: 301.21118
• Monoisotopic Mass: 301.03348496
• SMILES: [N+](=O)(c1cc(cc2c1Cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1Cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H7N3O6/c17-14(18)7-4-9-8-2-1-3-12(15(19)20)10(8)6-11(9)13(5-7)16(21)22/h1-5H,6H2
• InChIKey: GVGDVMGGDZKLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trinitro-9H-fluorene
• IUPAC Traditional name: 1,3,8-trinitro-9H-fluorene
• Synonyms: 1,3,8-trinitro-9H-fluorene

Database IDs

• MDL Number: MFCD01571003
• PubChem SID: 162072430
• PubChem CID: 5066639

CALCULATED PROPERTIES

• Acid pKa: 11.416914
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5589714
• LogD (pH = 7.4): 3.5589302
• Log P: 3.558972
• Molar Refractivity: 76.8475 cm^3
• Polarizability: 27.999811 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true