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

• ChemBase ID: 183330
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)O)c1ncccc1
• Canonical SMILES: CCCc1cc2c(cc1O)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C17H15NO3/c1-2-5-11-8-12-16(9-15(11)19)21-10-13(17(12)20)14-6-3-4-7-18-14/h3-4,6-10,19H,2,5H2,1H3
• InChIKey: KLJYGVMKJZMBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239240
• PubChem CID: 5399431

CALCULATED PROPERTIES

• Acid pKa: 6.696177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5770588
• LogD (pH = 7.4): 2.8369553
• Log P: 3.6047397
• Molar Refractivity: 79.4354 cm^3
• Polarizability: 30.422262 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds