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

• ChemBase ID: 270320
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: C1(=O)Nc2c(C1O)cc(cc2)F
• Canonical SMILES: O=C1Nc2c(C1O)cc(cc2)F
• InChI: InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)
• InChIKey: XYDTZHMQTYEJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
• Synonyms: 5-fluoro-3-hydroxy-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD00662456
• PubChem SID: 164326230
• PubChem CID: 2741177

CALCULATED PROPERTIES

• Acid pKa: 11.864984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49959347
• LogD (pH = 7.4): 0.49957904
• Log P: 0.49959368
• Molar Refractivity: 41.1395 cm^3
• Polarizability: 14.866209 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%