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

• ChemBase ID: 189917
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c12c(c3c(oc1=O)ccc(c3)OC(=O)C)CCCN2C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c1CCCN(c1c(=O)o2)C(=O)C
• InChI: InChI=1S/C16H15NO5/c1-9(18)17-7-3-4-12-13-8-11(21-10(2)19)5-6-14(13)22-16(20)15(12)17/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: IASXKEKAZXEHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245827
• PubChem CID: 808121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8195684
• LogD (pH = 7.4): 0.8195684
• Log P: 0.8195684
• Molar Refractivity: 77.7978 cm^3
• Polarizability: 29.868822 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds