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

• ChemBase ID: 119403
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=c1oc2ccccc2cc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H10O4/c17-15(18)12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)20-16(13)19/h1-9H,(H,17,18)
• InChIKey: UGDDIMJKYOAQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 443292-41-9
• MDL Number: MFCD03032238
• PubChem SID: 162107813
• PubChem CID: 750198

CALCULATED PROPERTIES

• Acid pKa: 3.9698389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5705705
• LogD (pH = 7.4): -0.067083105
• Log P: 3.1090302
• Molar Refractivity: 73.2569 cm^3
• Polarizability: 27.682278 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true