17649 <common-name>Acemetacin</common-name> <description nil="true"/> <cas>53164-05-9</cas> <pubchem-id>1981</pubchem-id> <chemical-formula>C21H18ClNO6</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">2016-05-22T03:36:39Z</created-at> <updated-at type="dateTime">2026-05-14T19:37:10Z</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>DB13783</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>COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O</moldb-smiles> <moldb-formula>C21H18ClNO6</moldb-formula> <moldb-inchi>InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)</moldb-inchi> <moldb-inchikey>FSQKKOOTNAMONP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">415.83</moldb-average-mass> <moldb-mono-mass type="decimal">415.082265</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.15</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>1904</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>CHEM016544</chemdb-id> <dsstox-id>DTXSID7022540</dsstox-id> <toxcast-id>22540</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00000533</susdat-id> <iupac>2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid</iupac> <moldb-polar-surface-area>94.83000000000001</moldb-polar-surface-area> <moldb-refractivity>105.66429999999997</moldb-refractivity> <moldb-polarizability>41.225578855789436</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.2567155421885516</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.2657684705329646</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.71</moldb-alogps-logp> <moldb-alogps-logs>-5.26</moldb-alogps-logs> <moldb-alogps-solubility>2.29e-03 g/l</moldb-alogps-solubility> </compound>