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

• ChemBase ID: 57823
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: [nH]1cc(c2c1cccc2)c1onc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H8N2O3/c15-12(16)10-5-11(17-14-10)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,15,16)
• InChIKey: LTJHKDMGKKYAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00450882
• PubChem SID: 162062586
• PubChem CID: 5796549

CALCULATED PROPERTIES

• Acid pKa: 3.9046764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44602445
• LogD (pH = 7.4): -1.1639563
• Log P: 2.0472128
• Molar Refractivity: 60.4844 cm^3
• Polarizability: 24.813509 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false