20749 <common-name>Tosufloxacin toluenesulfonic acid</common-name> <description nil="true"/> <cas>115964-29-9</cas> <pubchem-id nil="true"/> <chemical-formula>C26H23F3N4O6S</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">2016-05-22T06:21:53Z</created-at> <updated-at type="dateTime">2016-11-09T01:16:02Z</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 nil="true"/> <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>CC1=CC=C(C=C1)S(O)(=O)=O.NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O</moldb-smiles> <moldb-formula>C26H23F3N4O6S</moldb-formula> <moldb-inchi>InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)</moldb-inchi> <moldb-inchikey>CSSQVOKOWWIUCX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">576.55</moldb-average-mass> <moldb-mono-mass type="decimal">576.12904014</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM019644</chemdb-id> <dsstox-id>DTXSID8047842</dsstox-id> <toxcast-id>47842</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>99.76</moldb-polar-surface-area> <moldb-refractivity>98.34639999999999</moldb-refractivity> <moldb-polarizability>37.12815756081134</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>5.412798055351858</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.628213570151868</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>0.40</moldb-alogps-logp> <moldb-alogps-logs>-3.72</moldb-alogps-logs> <moldb-alogps-solubility>7.62e-02 g/l</moldb-alogps-solubility> </compound>