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

• ChemBase ID: 186910
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)O)cccc1=O
• Canonical SMILES: ON1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C11H14N2O2/c14-11-3-1-2-10-9-4-8(6-13(10)11)5-12(15)7-9/h1-3,8-9,15H,4-7H2
• InChIKey: PTRPSDNUSBGZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242820
• PubChem CID: 1756961

CALCULATED PROPERTIES

• Acid pKa: 15.571201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66270256
• LogD (pH = 7.4): -0.66171396
• Log P: -0.6617014
• Molar Refractivity: 58.6929 cm^3
• Polarizability: 21.686735 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds