6,7-dihydroxy-1-oxo-2,3-dihydro-1H-indene-4-carboxylic acid

• ChemBase ID: 77797
• Molecular Formular: C10H8O5
• Molecular Mass: 208.16752
• Monoisotopic Mass: 208.03717336
• SMILES: O=C1c2c(c(cc(c2O)O)C(=O)O)CC1
• Canonical SMILES: OC(=O)c1cc(O)c(c2c1CCC2=O)O
• InChI: InChI=1S/C10H8O5/c11-6-2-1-4-5(10(14)15)3-7(12)9(13)8(4)6/h3,12-13H,1-2H2,(H,14,15)
• InChIKey: SVQPYDSJBWIOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-1-oxo-2,3-dihydro-1H-indene-4-carboxylic acid
• IUPAC Traditional name: 6,7-dihydroxy-1-oxo-2,3-dihydroindene-4-carboxylic acid
• Synonyms: 6,7-Dihydroxy-1-oxoindane-4-carboxylic acid

Database IDs

• CAS Number: 148050-69-5
• PubChem SID: 162042662
• PubChem CID: 26370365

CALCULATED PROPERTIES

• Acid pKa: 3.846384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.12063756
• LogD (pH = 7.4): -1.7229408
• Log P: 1.5370083
• Molar Refractivity: 50.9437 cm^3
• Polarizability: 18.851458 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant