(2,4,7-trinitro-9H-fluoren-9-ylidene)amino acetate

• ChemBase ID: 79897
• Molecular Formular: C15H8N4O8
• Molecular Mass: 372.24602
• Monoisotopic Mass: 372.03421324
• SMILES: [N+](=O)(c1cc(cc2c1c1ccc(cc1/C/2=N/OC(=O)C)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: CC(=O)O/N=C\1/c2cc(ccc2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H8N4O8/c1-7(20)27-16-15-11-4-8(17(21)22)2-3-10(11)14-12(15)5-9(18(23)24)6-13(14)19(25)26/h2-6H,1H3
• InChIKey: YHSFMGPTWMKOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,7-trinitro-9H-fluoren-9-ylidene)amino acetate
• IUPAC Traditional name: (2,4,7-trinitrofluoren-9-ylidene)amino acetate
• Synonyms: 9-[(acetyloxy)imino]-2,4,7-trinitro-9H-fluorene

Database IDs

• MDL Number: MFCD00218531
• PubChem SID: 162044660
• PubChem CID: 9582124

CALCULATED PROPERTIES

• Acid pKa: 19.353039
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.078902
• LogD (pH = 7.4): 3.0789037
• Log P: 3.0789037
• Molar Refractivity: 90.659 cm^3
• Polarizability: 33.356724 Å^3
• Polar Surface Area: 176.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true