7-fluoro-1H-indole-5-carboxylic acid

• ChemBase ID: 98836
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: [nH]1c2c(cc(cc2cc1)C(=O)O)F
• Canonical SMILES: OC(=O)c1cc(F)c2c(c1)cc[nH]2
• InChI: InChI=1S/C9H6FNO2/c10-7-4-6(9(12)13)3-5-1-2-11-8(5)7/h1-4,11H,(H,12,13)
• InChIKey: MYXBVKCHUTXDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 7-fluoro-1H-indole-5-carboxylic acid
• Synonyms: 5-Carboxy-7-fluoro-1H-indole; 7-Fluoro-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 256935-99-6
• PubChem SID: 162085191
• PubChem CID: 11564558

CALCULATED PROPERTIES

• Acid pKa: 3.6460173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.021346642
• LogD (pH = 7.4): -1.4541295
• Log P: 1.8722926
• Molar Refractivity: 44.6171 cm^3
• Polarizability: 17.538647 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant