3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid

• ChemBase ID: 311777
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1([nH]c(cc1)CCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCc1ccc([nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17/h1-5,7,15H,6,8H2,(H,16,17)
• InChIKey: DCUHPFSWWKZTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
• Synonyms: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid

Database IDs

• CAS Number: 683808-84-6
• MDL Number: MFCD03827350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0752122
• LogD (pH = 7.4): 0.30217794
• Log P: 3.0708117
• Molar Refractivity: 66.5754 cm^3
• Polarizability: 26.862135 Å^3
• Polar Surface Area: 53.09 Å^2