2-hydroxy-5-(3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamido)benzoic acid

• ChemBase ID: 225992
• Molecular Formular: C16H14N4O4
• Molecular Mass: 326.30676
• Monoisotopic Mass: 326.10150495
• SMILES: [nH]1c(nc2c1nccc2)CCC(=O)Nc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)O)O)CCc1nc2c([nH]1)nccc2
• InChI: InChI=1S/C16H14N4O4/c21-12-4-3-9(8-10(12)16(23)24)18-14(22)6-5-13-19-11-2-1-7-17-15(11)20-13/h1-4,7-8,21H,5-6H2,(H,18,22)(H,23,24)(H,17,19,20)
• InChIKey: AMRVJWNVUFXCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamido)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamido)benzoic acid

Database IDs

• PubChem SID: 164281902
• PubChem CID: 71691983

CALCULATED PROPERTIES

• Acid pKa: 2.8361452
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9963199
• LogD (pH = 7.4): -1.7101507
• Log P: 1.1667808
• Molar Refractivity: 85.6126 cm^3
• Polarizability: 32.388702 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds