4-(2-oxo-2H-chromen-3-yl)benzoic acid

• ChemBase ID: 119415
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=c1oc2ccccc2cc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H10O4/c17-15(18)11-7-5-10(6-8-11)13-9-12-3-1-2-4-14(12)20-16(13)19/h1-9H,(H,17,18)
• InChIKey: MBBOXTWFFMVNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2H-chromen-3-yl)benzoic acid
• IUPAC Traditional name: 4-(2-oxochromen-3-yl)benzoic acid
• Synonyms: 4-(2-oxo-2H-chromen-3-yl)benzoic acid

Database IDs

• PubChem SID: 162107814
• PubChem CID: 675423

CALCULATED PROPERTIES

• Acid pKa: 3.9121518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5150458
• LogD (pH = 7.4): -0.098240376
• Log P: 3.1090302
• Molar Refractivity: 73.2569 cm^3
• Polarizability: 27.682735 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