6,7-dimethoxy-4H-indeno[2,1-d][1,2]oxazole-3-carboxylic acid

• ChemBase ID: 222922
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: c12c(noc1c1c(C2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2onc1C(=O)O
• InChI: InChI=1S/C13H11NO5/c1-17-9-4-6-3-8-11(13(15)16)14-19-12(8)7(6)5-10(9)18-2/h4-5H,3H2,1-2H3,(H,15,16)
• InChIKey: FAZWAJKVBBIXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4H-indeno[2,1-d][1,2]oxazole-3-carboxylic acid
• IUPAC Traditional name: 6,7-dimethoxy-4H-indeno[2,1-d][1,2]oxazole-3-carboxylic acid

Database IDs

• PubChem SID: 164278832
• PubChem CID: 45490572

CALCULATED PROPERTIES

• Acid pKa: 3.8806694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.118599586
• LogD (pH = 7.4): -1.8949118
• Log P: 1.7516567
• Molar Refractivity: 66.0035 cm^3
• Polarizability: 25.72175 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds