5-benzyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 121138
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1([nH]c(cc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]1)Cc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15)
• InChIKey: ZBSCFAWMXYYNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-benzyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-benzyl-1H-pyrrole-2-carboxylic acid

Database IDs

• PubChem SID: 162215491
• PubChem CID: 18469012

CALCULATED PROPERTIES

• Acid pKa: 3.6351306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.62514514
• LogD (pH = 7.4): -0.8438534
• Log P: 2.4866016
• Molar Refractivity: 57.7192 cm^3
• Polarizability: 21.72042 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true