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

• ChemBase ID: 220749
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C1(=O)N2C(C(=O)N(c3c1cccc3)C)CCC2
• Canonical SMILES: O=C1C2CCCN2C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C13H14N2O2/c1-14-10-6-3-2-5-9(10)12(16)15-8-4-7-11(15)13(14)17/h2-3,5-6,11H,4,7-8H2,1H3
• InChIKey: OWLRIHUHKJIHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276659
• PubChem CID: 9859436

CALCULATED PROPERTIES

• Acid pKa: 14.777705
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6920973
• LogD (pH = 7.4): 0.6920974
• Log P: 0.6920974
• Molar Refractivity: 63.6359 cm^3
• Polarizability: 23.961369 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds