7-methyl-9-oxo-9H-fluorene-1-carboxylic acid

• ChemBase ID: 185990
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: C1(=O)c2c(c3c1cc(cc3)C)cccc2C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)C(=O)c1c2cccc1C(=O)O
• InChI: InChI=1S/C15H10O3/c1-8-5-6-9-10-3-2-4-11(15(17)18)13(10)14(16)12(9)7-8/h2-7H,1H3,(H,17,18)
• InChIKey: NZFCEQWXUDQEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-9-oxo-9H-fluorene-1-carboxylic acid
• IUPAC Traditional name: 7-methyl-9-oxofluorene-1-carboxylic acid

Database IDs

• PubChem SID: 164241900
• PubChem CID: 747803

CALCULATED PROPERTIES

• Acid pKa: 3.33381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1268597
• LogD (pH = 7.4): -0.14113459
• Log P: 3.2775826
• Molar Refractivity: 68.0091 cm^3
• Polarizability: 26.700594 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds