4-[(2-chlorophenyl)methyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid

• ChemBase ID: 123768
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: n1(c(cc2c1cco2)C(=O)O)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1c(cc2c1cco2)C(=O)O
• InChI: InChI=1S/C14H10ClNO3/c15-10-4-2-1-3-9(10)8-16-11-5-6-19-13(11)7-12(16)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: GGTBLLLPNZBYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]furo[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 4-(2-chlorobenzyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• PubChem SID: 162218121
• PubChem CID: 39733796

CALCULATED PROPERTIES

• Acid pKa: 3.3507297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2368171
• LogD (pH = 7.4): -0.043420188
• Log P: 3.3714323
• Molar Refractivity: 70.9832 cm^3
• Polarizability: 27.976315 Å^3
• Polar Surface Area: 55.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true