5,7-dihydroxy-3-(quinolin-2-yl)-4H-chromen-4-one

• ChemBase ID: 184228
• Molecular Formular: C18H11NO4
• Molecular Mass: 305.28424
• Monoisotopic Mass: 305.06880784
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)O)c1nc2c(cc1)cccc2
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H11NO4/c20-11-7-15(21)17-16(8-11)23-9-12(18(17)22)14-6-5-10-3-1-2-4-13(10)19-14/h1-9,20-21H
• InChIKey: HZPUWWOFRAOANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(quinolin-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(quinolin-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164240138
• PubChem CID: 5420881

CALCULATED PROPERTIES

• Acid pKa: 6.580327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8892741
• LogD (pH = 7.4): 3.058113
• Log P: 3.9239428
• Molar Refractivity: 83.2513 cm^3
• Polarizability: 33.094505 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds