7-methyl-4-(2-methylpropyl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 228010
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2CC(C)C
• Canonical SMILES: CC(CC1CC(=O)Oc2c1c(=O)[nH]c(c2)C)C
• InChI: InChI=1S/C13H17NO3/c1-7(2)4-9-6-11(15)17-10-5-8(3)14-13(16)12(9)10/h5,7,9H,4,6H2,1-3H3,(H,14,16)
• InChIKey: JCLLXRPREWBASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-(2-methylpropyl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 7-methyl-4-(2-methylpropyl)-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164283920
• PubChem CID: 71755129

CALCULATED PROPERTIES

• Acid pKa: 11.29497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.381714
• LogD (pH = 7.4): 1.3816656
• Log P: 1.3817146
• Molar Refractivity: 65.7882 cm^3
• Polarizability: 24.722057 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds