2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid

• ChemBase ID: 223730
• Molecular Formular: C21H18N4O5
• Molecular Mass: 406.39142
• Monoisotopic Mass: 406.1277197
• SMILES: N1(C(=O)Nc2c(C(=O)O)cccc2)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C21H18N4O5/c26-20(27)13-3-1-2-4-14(13)24-21(28)25-8-7-15-18(23-10-22-15)19(25)12-5-6-16-17(9-12)30-11-29-16/h1-6,9-10,19H,7-8,11H2,(H,22,23)(H,24,28)(H,26,27)
• InChIKey: TYZDGXBLKTYUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoic acid

Database IDs

• PubChem SID: 164279640
• PubChem CID: 49652447

CALCULATED PROPERTIES

• Acid pKa: 3.5293212
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2803962
• LogD (pH = 7.4): 0.108188495
• Log P: 1.3480004
• Molar Refractivity: 106.8737 cm^3
• Polarizability: 40.15689 Å^3
• Polar Surface Area: 116.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds