6-fluoro-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 268942
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: N1C(=O)C(c2c1cc(cc2)F)O
• Canonical SMILES: O=C1Nc2c(C1O)ccc(c2)F
• InChI: InChI=1S/C8H6FNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3,7,11H,(H,10,12)
• InChIKey: GHBAJXNPNPVRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-fluoro-3-hydroxy-1,3-dihydroindol-2-one
• Synonyms: 6-fluoro-3-hydroxy-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD11149381
• PubChem SID: 164324852
• PubChem CID: 574175

CALCULATED PROPERTIES

• Acid pKa: 11.676521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49959338
• LogD (pH = 7.4): 0.49957144
• Log P: 0.49959368
• Molar Refractivity: 41.1395 cm^3
• Polarizability: 14.866554 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.386

Product Information

• Purity: 95%