4-(azepane-1-carbonyl)-2,5,7-trinitro-9H-fluoren-9-one

• ChemBase ID: 79891
• Molecular Formular: C20H16N4O8
• Molecular Mass: 440.36304
• Monoisotopic Mass: 440.09681349
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCCCCC1)[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N1CCCCCC1
• InChI: InChI=1S/C20H16N4O8/c25-19-13-7-11(22(27)28)9-15(20(26)21-5-3-1-2-4-6-21)17(13)18-14(19)8-12(23(29)30)10-16(18)24(31)32/h7-10H,1-6H2
• InChIKey: IQIPEYIJNBPINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-carbonyl)-2,5,7-trinitro-9H-fluoren-9-one
• IUPAC Traditional name: 4-(azepane-1-carbonyl)-2,5,7-trinitrofluoren-9-one
• Synonyms: 4-(azepan-1-ylcarbonyl)-2,5,7-trinitro-9H-fluoren-9-one

Database IDs

• MDL Number: MFCD00218525
• PubChem SID: 162044654
• PubChem CID: 2775580

CALCULATED PROPERTIES

• Acid pKa: 18.470701
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.519457
• LogD (pH = 7.4): 3.5194583
• Log P: 3.5194583
• Molar Refractivity: 113.3006 cm^3
• Polarizability: 41.520393 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true