9-hydroxy-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 191211
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C13H12N2O3/c1-14-12(17)9-11(16)8-4-2-3-7-5-6-15(10(7)8)13(9)18/h2-4,16H,5-6H2,1H3,(H,14,17)
• InChIKey: VBHDECYADVHORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-N-methyl-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: 9-hydroxy-N-methyl-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164247121
• PubChem CID: 54676951

CALCULATED PROPERTIES

• Acid pKa: 6.188683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32925847
• LogD (pH = 7.4): -1.4753647
• Log P: -0.24847344
• Molar Refractivity: 66.3902 cm^3
• Polarizability: 24.633724 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds