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

• ChemBase ID: 223888
• Molecular Formular: C20H17BrN4O3
• Molecular Mass: 441.27798
• Monoisotopic Mass: 440.04840242
• SMILES: N1(C(=O)Nc2cc(C(=O)O)ccc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H17BrN4O3/c21-14-6-4-12(5-7-14)18-17-16(22-11-23-17)8-9-25(18)20(28)24-15-3-1-2-13(10-15)19(26)27/h1-7,10-11,18H,8-9H2,(H,22,23)(H,24,28)(H,26,27)
• InChIKey: SESSQKLHUSCRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279798
• PubChem CID: 49652570

CALCULATED PROPERTIES

• Acid pKa: 3.9130435
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.807308
• LogD (pH = 7.4): 0.6297685
• Log P: 1.8800782
• Molar Refractivity: 108.7296 cm^3
• Polarizability: 40.454407 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds