10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

• ChemBase ID: 121702
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n12c(=O)c(cc3c1c(CC2)ccc3)CO
• Canonical SMILES: OCc1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C12H11NO2/c14-7-10-6-9-3-1-2-8-4-5-13(11(8)9)12(10)15/h1-3,6,14H,4-5,7H2
• InChIKey: PWJAYANXDGZILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(hydroxymethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-11-one
• IUPAC Traditional name: 10-(hydroxymethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-11-one
• Synonyms: 5-(hydroxymethyl)-1H-pyrrolo[3,2,1-ij]quinolin-4(2H)-one

Database IDs

• PubChem SID: 162216055
• PubChem CID: 2772406

CALCULATED PROPERTIES

• Acid pKa: 14.903279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61587614
• LogD (pH = 7.4): 0.61587626
• Log P: 0.61587626
• Molar Refractivity: 57.8365 cm^3
• Polarizability: 21.560856 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds