2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetic acid

• ChemBase ID: 310571
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: C1(C(=O)c2c(C1=O)cccc2)(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC1(c2ccccc2)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H12O4/c18-14(19)10-17(11-6-2-1-3-7-11)15(20)12-8-4-5-9-13(12)16(17)21/h1-9H,10H2,(H,18,19)
• InChIKey: LUSCNFVZKACQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetic acid
• IUPAC Traditional name: (1,3-dioxo-2-phenylinden-2-yl)acetic acid
• Synonyms: (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetic acid

Database IDs

• CAS Number: 7443-02-9
• MDL Number: MFCD00168641

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8649114
• LogD (pH = 7.4): -0.698339
• Log P: 2.5612464
• Molar Refractivity: 76.0009 cm^3
• Polarizability: 29.020218 Å^3
• Polar Surface Area: 71.44 Å^2