9-hydroxy-N-(6-methylpyridin-2-yl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 191399
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C18H15N3O3/c1-10-4-2-7-13(19-10)20-17(23)14-16(22)12-6-3-5-11-8-9-21(15(11)12)18(14)24/h2-7,22H,8-9H2,1H3,(H,19,20,23)
• InChIKey: PLZUEDWFLYAJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-N-(6-methylpyridin-2-yl)-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-(6-methylpyridin-2-yl)-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164247309
• PubChem CID: 54676958

CALCULATED PROPERTIES

• Acid pKa: 5.8145127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9936551
• LogD (pH = 7.4): -0.3658233
• Log P: 1.004891
• Molar Refractivity: 90.6967 cm^3
• Polarizability: 33.229332 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds