5,6-dihydroxy-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 258613
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: c12c(NC(=O)C1=O)cc(c(c2)O)O
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)O)O
• InChI: InChI=1S/C8H5NO4/c10-5-1-3-4(2-6(5)11)9-8(13)7(3)12/h1-2,10-11H,(H,9,12,13)
• InChIKey: KMFFETWPWLONNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,6-dihydroxy-1H-indole-2,3-dione
• Synonyms: 5,6-dihydroxy-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD11857844
• PubChem SID: 164314523
• PubChem CID: 39870699

CALCULATED PROPERTIES

• Acid pKa: 7.339605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9882304
• LogD (pH = 7.4): 0.66273123
• Log P: 0.9944129
• Molar Refractivity: 44.4368 cm^3
• Polarizability: 15.873186 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.436

Product Information

• Purity: 95%