(1S,9S)-11-(trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 188888
• Molecular Formular: C13H13Cl3N2O2
• Molecular Mass: 335.61352
• Monoisotopic Mass: 334.00426071
• SMILES: n12c([C@@H]3CN(C(=O)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C13H13Cl3N2O2/c14-13(15,16)12(20)17-5-8-4-9(7-17)10-2-1-3-11(19)18(10)6-8/h1-3,8-9H,4-7H2/t8-,9-/m0/s1
• InChIKey: SGMKHRGQLWSOLT-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(trichloroacetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(trichloroacetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164244798
• PubChem CID: 1789075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0824771
• LogD (pH = 7.4): 1.0824771
• Log P: 1.0824771
• Molar Refractivity: 82.0088 cm^3
• Polarizability: 30.133732 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds