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

• ChemBase ID: 223144
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccn1
• InChI: InChI=1S/C16H11NO4/c1-10(18)20-12-6-5-11-8-13(14-4-2-3-7-17-14)16(19)21-15(11)9-12/h2-9H,1H3
• InChIKey: JGKUKHMUQZYBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279054
• PubChem CID: 13452751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.225959
• LogD (pH = 7.4): 2.2268746
• Log P: 2.2268863
• Molar Refractivity: 74.6042 cm^3
• Polarizability: 28.899124 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