3,7-dihydroxy-2-(4-hydroxyphenyl)-1λ4-chromen-1-ylium

• ChemBase ID: 127631
• Molecular Formular: C15H11O4+
• Molecular Mass: 255.24544
• Monoisotopic Mass: 255.06573383
• SMILES: c1cc(ccc1c1c(cc2ccc(cc2[o+]1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1[o+]c2cc(O)ccc2cc1O
• InChI: InChI=1S/C15H10O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-8H,(H2-,16,17,18)/p+1
• InChIKey: ZGQPDIBIQDDUNF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dihydroxy-2-(4-hydroxyphenyl)-1λ^4-chromen-1-ylium
• IUPAC Traditional name: guibourtinidin
• Synonyms: Guibourtinidin; Guibourtinidin chloride; 3,7,4'-Trihydroxyflavylium chloride

Database IDs

• PubChem SID: 162221949
• PubChem CID: 20481741
• Wikipedia Title: Guibourtinidin

CALCULATED PROPERTIES

• Acid pKa: 5.989022
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5025191
• LogD (pH = 7.4): 2.314777
• Log P: 3.6191
• Molar Refractivity: 80.1513 cm^3
• Polarizability: 29.146505 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true