2-{[4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}acetic acid

• ChemBase ID: 222822
• Molecular Formular: C15H15BrN4O3
• Molecular Mass: 379.2086
• Monoisotopic Mass: 378.03275236
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ccc(cc1)Br)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)N1CCc2c(C1c1ccc(cc1)Br)[nH]cn2
• InChI: InChI=1S/C15H15BrN4O3/c16-10-3-1-9(2-4-10)14-13-11(18-8-19-13)5-6-20(14)15(23)17-7-12(21)22/h1-4,8,14H,5-7H2,(H,17,23)(H,18,19)(H,21,22)
• InChIKey: PUQRKXDWSIECNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278732
• PubChem CID: 45490501

CALCULATED PROPERTIES

• Acid pKa: 3.5412724
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42060402
• LogD (pH = 7.4): -1.5929223
• Log P: -0.35286754
• Molar Refractivity: 85.9996 cm^3
• Polarizability: 32.86702 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