44014 <common-name>benzoxaprofen</common-name> <description nil="true"/> <cas>51234-28-7</cas> <pubchem-id>39941</pubchem-id> <chemical-formula>C16H12ClNO3</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:25:02Z</created-at> <updated-at type="dateTime">2026-05-14T18:10:37Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB04812</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1</moldb-smiles> <moldb-formula>C16H12ClNO3</moldb-formula> <moldb-inchi>InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)</moldb-inchi> <moldb-inchikey>MITFXPHMIHQXPI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">301.724</moldb-average-mass> <moldb-mono-mass type="decimal">301.050570962</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.13</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>36518</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM042909</chemdb-id> <dsstox-id>DTXSID4022650</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00001556</stoff-ident-id> <susdat-id>NS00004824</susdat-id> <iupac>2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid</iupac> <moldb-polar-surface-area>63.330000000000005</moldb-polar-surface-area> <moldb-refractivity>88.51160000000002</moldb-refractivity> <moldb-polarizability>31.3376320166972</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>4.65678429357589</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.09072018781816582</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>4.22</moldb-alogps-logp> <moldb-alogps-logs>-3.98</moldb-alogps-logs> <moldb-alogps-solubility>3.17e-02 g/l</moldb-alogps-solubility> </compound>