9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase ID: 190608
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(c3c(oc1=O)ccc(c3)O)CCCN2
• Canonical SMILES: Oc1cc2c3CCCNc3c(=O)oc2cc1
• InChI: InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-11(8)12(15)16-10/h3-4,6,13-14H,1-2,5H2
• InChIKey: VDZXTSOINJESSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC Traditional name: 9-hydroxy-1H,2H,3H,4H-chromeno[3,4-b]pyridin-5-one

Database IDs

• PubChem SID: 164246518
• PubChem CID: 797718

CALCULATED PROPERTIES

• Acid pKa: 9.322066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2987345
• LogD (pH = 7.4): 1.293665
• Log P: 1.2987999
• Molar Refractivity: 59.0804 cm^3
• Polarizability: 22.247297 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds