3-({2-[5-(hydroxymethyl)furan-2-yl]phenyl}carbamoyl)pyrazine-2-carboxylic acid

• ChemBase ID: 225137
• Molecular Formular: C17H13N3O5
• Molecular Mass: 339.30222
• Monoisotopic Mass: 339.08552053
• SMILES: c1(c(C(=O)O)nccn1)C(=O)Nc1c(c2oc(cc2)CO)cccc1
• Canonical SMILES: OCc1ccc(o1)c1ccccc1NC(=O)c1nccnc1C(=O)O
• InChI: InChI=1S/C17H13N3O5/c21-9-10-5-6-13(25-10)11-3-1-2-4-12(11)20-16(22)14-15(17(23)24)19-8-7-18-14/h1-8,21H,9H2,(H,20,22)(H,23,24)
• InChIKey: ZPDPLMVQSNHEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[5-(hydroxymethyl)furan-2-yl]phenyl}carbamoyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-({2-[5-(hydroxymethyl)furan-2-yl]phenyl}carbamoyl)pyrazine-2-carboxylic acid

Database IDs

• PubChem SID: 164281047
• PubChem CID: 56723705

CALCULATED PROPERTIES

• Acid pKa: 3.0186818
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5270154
• LogD (pH = 7.4): -2.5551722
• Log P: 0.9191927
• Molar Refractivity: 88.0104 cm^3
• Polarizability: 33.808872 Å^3
• Polar Surface Area: 125.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds