5-oxo-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-9-yl acetate

• ChemBase ID: 190233
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c12c(c3c(oc1=O)ccc(c3)OC(=O)C)CCCN2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c1CCCNc1c(=O)o2
• InChI: InChI=1S/C14H13NO4/c1-8(16)18-9-4-5-12-11(7-9)10-3-2-6-15-13(10)14(17)19-12/h4-5,7,15H,2-3,6H2,1H3
• InChIKey: OUQQSSUODLXCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-9-yl acetate
• IUPAC Traditional name: 5-oxo-1H,2H,3H,4H-chromeno[3,4-b]pyridin-9-yl acetate

Database IDs

• PubChem SID: 164246143
• PubChem CID: 798353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2096258
• LogD (pH = 7.4): 1.2096261
• Log P: 1.2096261
• Molar Refractivity: 68.2319 cm^3
• Polarizability: 26.08829 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds