4-fluoro-3-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 121199
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: n1(c2cc(C(=O)O)ccc2F)cccc1
• Canonical SMILES: Fc1ccc(cc1n1cccc1)C(=O)O
• InChI: InChI=1S/C11H8FNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-7H,(H,14,15)
• InChIKey: ZPYBMROHMPJKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(pyrrol-1-yl)benzoic acid
• Synonyms: 4-fluoro-3-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• PubChem SID: 162215552
• PubChem CID: 60175253

CALCULATED PROPERTIES

• Acid pKa: 4.1183496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8200528
• LogD (pH = 7.4): -0.9189522
• Log P: 2.2172
• Molar Refractivity: 63.283 cm^3
• Polarizability: 20.316038 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true