3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase ID: 203579
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-21-10-4-2-3-9(7-10)17-8-16-6-5-11(22-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)
• InChIKey: WDXKXEGGFYAZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

Database IDs

• PubChem SID: 164259489
• PubChem CID: 652758

CALCULATED PROPERTIES

• Acid pKa: 3.6715555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1704677
• LogD (pH = 7.4): -2.660894
• Log P: 0.6558162
• Molar Refractivity: 76.1923 cm^3
• Polarizability: 29.4705 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds