2-(2-oxo-2H-chromen-3-yl)benzoic acid

• ChemBase ID: 119679
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H10O4/c17-15(18)12-7-3-2-6-11(12)13-9-10-5-1-4-8-14(10)20-16(13)19/h1-9H,(H,17,18)
• InChIKey: DACUXYCUJMGBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2H-chromen-3-yl)benzoic acid
• IUPAC Traditional name: 2-(2-oxochromen-3-yl)benzoic acid
• Synonyms: 2-(2-oxo-2H-chromen-3-yl)benzoic acid

Database IDs

• PubChem SID: 162107848
• PubChem CID: 927893

CALCULATED PROPERTIES

• Acid pKa: 3.475838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0941389
• LogD (pH = 7.4): -0.2734312
• Log P: 3.1090302
• Molar Refractivity: 73.2569 cm^3
• Polarizability: 27.684565 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds