6-ethyl-7-hydroxy-3-(pyridin-2-yl)-4H-chromen-4-one

• ChemBase ID: 184946
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1ncccc1
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C16H13NO3/c1-2-10-7-11-15(8-14(10)18)20-9-12(16(11)19)13-5-3-4-6-17-13/h3-9,18H,2H2,1H3
• InChIKey: TYSJVTCXISNKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-(pyridin-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-(pyridin-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164240856
• PubChem CID: 5398374

CALCULATED PROPERTIES

• Acid pKa: 6.7087574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1332276
• LogD (pH = 7.4): 2.402431
• Log P: 3.160171
• Molar Refractivity: 74.8344 cm^3
• Polarizability: 28.581596 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds