1-{9-azabicyclo[4.2.1]non-2-en-2-yl}ethan-1-one

• ChemBase ID: 125854
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: CC(=O)C1=CCCC2CCC1N2
• Canonical SMILES: CC(=O)C1=CCCC2NC1CC2
• InChI: InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3
• InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-azabicyclo[4.2.1]non-2-en-2-yl}ethan-1-one
• IUPAC Traditional name: anatoxin-a
• Synonyms: Anatoxin A; Anatoxin-a

Database IDs

• CAS Number: 64285-06-9
• PubChem SID: 162220199
• PubChem CID: 431734
• CHEMBL: 25619
• Chemspider ID: 381822
• KEGG ID: C10841
• Wikipedia Title: Anatoxin-a

CALCULATED PROPERTIES

• Acid pKa: 19.11709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0415988
• LogD (pH = 7.4): -1.4915218
• Log P: 1.1860532
• Molar Refractivity: 48.8307 cm^3
• Polarizability: 19.04952 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true