4-oxo-3-(pyridin-2-yl)-4H-chromen-7-yl acetate

• ChemBase ID: 181280
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)c1ncccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C16H11NO4/c1-10(18)21-11-5-6-12-15(8-11)20-9-13(16(12)19)14-4-2-3-7-17-14/h2-9H,1H3
• InChIKey: NXGYCJWKECPCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(pyridin-2-yl)-4H-chromen-7-yl acetate
• IUPAC Traditional name: 4-oxo-3-(pyridin-2-yl)chromen-7-yl acetate

Database IDs

• PubChem SID: 164237190
• PubChem CID: 746747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1119523
• LogD (pH = 7.4): 2.112994
• Log P: 2.1130073
• Molar Refractivity: 74.3437 cm^3
• Polarizability: 28.812542 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds