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

• ChemBase ID: 80036
• Molecular Formular: C21H19N3O9
• Molecular Mass: 457.39026
• Monoisotopic Mass: 457.1121292
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H19N3O9/c1-2-3-4-5-6-7-33-21(26)16-10-12(22(27)28)8-14-18(16)19-15(20(14)25)9-13(23(29)30)11-17(19)24(31)32/h8-11H,2-7H2,1H3
• InChIKey: OAYMMZINKVZLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275804
• PubChem SID: 162067156
• PubChem CID: 2775732

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.587613
• LogD (pH = 7.4): 5.587613
• Log P: 5.587613
• Molar Refractivity: 117.3877 cm^3
• Polarizability: 43.81681 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false