9-acetyl-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 223672
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)C(=O)C
• Canonical SMILES: O=C1N2CCCC2C(=O)N(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C14H14N2O3/c1-9(17)16-11-6-3-2-5-10(11)13(18)15-8-4-7-12(15)14(16)19/h2-3,5-6,12H,4,7-8H2,1H3
• InChIKey: IFRPMPMOIRLYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-acetyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: 9-acetyl-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164279582
• PubChem CID: 43841327

CALCULATED PROPERTIES

• Acid pKa: 13.032241
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4570296
• LogD (pH = 7.4): 0.4570287
• Log P: 0.4570297
• Molar Refractivity: 68.3051 cm^3
• Polarizability: 25.900242 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds