5,7-difluoro-1H-indole-2-carboxylic acid

• ChemBase ID: 308686
• Molecular Formular: C9H5F2NO2
• Molecular Mass: 197.1383064
• Monoisotopic Mass: 197.02883485
• SMILES: [nH]1c(cc2c1c(cc(c2)F)F)C(=O)O
• Canonical SMILES: Fc1cc2cc([nH]c2c(c1)F)C(=O)O
• InChI: InChI=1S/C9H5F2NO2/c10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5/h1-3,12H,(H,13,14)
• InChIKey: WVZUEYDXSLBMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5,7-difluoro-1H-indole-2-carboxylic acid
• Synonyms: 5,7-difluoro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 186432-20-2
• MDL Number: MFCD01863161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.057688694
• LogD (pH = 7.4): -1.4013373
• Log P: 1.9349958
• Molar Refractivity: 44.711 cm^3
• Polarizability: 17.3161 Å^3
• Polar Surface Area: 53.09 Å^2