5-(thiophen-3-yl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 121193
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(noc(c1)c1cscc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1cscc1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)6-3-7(12-9-6)5-1-2-13-4-5/h1-4H,(H,10,11)
• InChIKey: MJIFKVKUYBJCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(thiophen-3-yl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(thiophen-3-yl)isoxazole-3-carboxylic acid

Database IDs

• PubChem SID: 162215546
• PubChem CID: 49949595

CALCULATED PROPERTIES

• Acid pKa: 3.9053435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12834744
• LogD (pH = 7.4): -1.4819295
• Log P: 1.7288929
• Molar Refractivity: 46.5037 cm^3
• Polarizability: 18.336782 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true