4-benzyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid

• ChemBase ID: 123767
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: n1(c(cc2c1cco2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc2c(n1Cc1ccccc1)cco2
• InChI: InChI=1S/C14H11NO3/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: PJUQHQBKPMPLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 4-benzylfuro[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 4-benzyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• PubChem SID: 162218120
• PubChem CID: 15669377

CALCULATED PROPERTIES

• Acid pKa: 3.3507583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6327998
• LogD (pH = 7.4): -0.6474582
• Log P: 2.7673876
• Molar Refractivity: 66.1784 cm^3
• Polarizability: 26.09543 Å^3
• Polar Surface Area: 55.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true