N-heptyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide

• ChemBase ID: 80037
• Molecular Formular: C21H20N4O8
• Molecular Mass: 456.4055
• Monoisotopic Mass: 456.12811362
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)NCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCNC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H20N4O8/c1-2-3-4-5-6-7-22-21(27)16-10-12(23(28)29)8-14-18(16)19-15(20(14)26)9-13(24(30)31)11-17(19)25(32)33/h8-11H,2-7H2,1H3,(H,22,27)
• InChIKey: CHGNRDXPUOZYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide
• IUPAC Traditional name: N-heptyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
• Synonyms: N4-heptyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide

Database IDs

• MDL Number: MFCD00275815
• PubChem SID: 162067157
• PubChem CID: 2775733

CALCULATED PROPERTIES

• Acid pKa: 13.788795
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.658452
• LogD (pH = 7.4): 4.658452
• Log P: 4.6584525
• Molar Refractivity: 119.3375 cm^3
• Polarizability: 44.05515 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true