6-(3,4-dihydroxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 224175
• Molecular Formular: C14H11N3O4
• Molecular Mass: 285.25484
• Monoisotopic Mass: 285.07495585
• SMILES: c12c(c(cc(n1)c1cc(c(cc1)O)O)C(=O)O)c(n[nH]2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)n[nH]2)c1ccc(c(c1)O)O
• InChI: InChI=1S/C14H11N3O4/c1-6-12-8(14(20)21)5-9(15-13(12)17-16-6)7-2-3-10(18)11(19)4-7/h2-5,18-19H,1H3,(H,20,21)(H,15,16,17)
• InChIKey: ZSNXLATWYCISQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dihydroxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(3,4-dihydroxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 164280085
• PubChem CID: 54735217

CALCULATED PROPERTIES

• Acid pKa: 3.5240872
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.32143906
• LogD (pH = 7.4): -1.7240516
• Log P: 1.5032482
• Molar Refractivity: 74.4425 cm^3
• Polarizability: 29.346416 Å^3
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds