21170 <common-name>Flomoxef</common-name> <description nil="true"/> <cas>99665-00-6</cas> <pubchem-id>65864</pubchem-id> <chemical-formula>C15H18F2N6O7S2</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">2016-05-22T06:45:13Z</created-at> <updated-at type="dateTime">2026-05-14T19:14:55Z</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>DB11935</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>[H][C@@]12OCC(CSC3=NN=NN3CCO)=C(N1C(=O)[C@]2(OC)N=C(O)CSC(F)F)C(O)=O</moldb-smiles> <moldb-formula>C15H18F2N6O7S2</moldb-formula> <moldb-inchi>InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m0/s1</moldb-inchi> <moldb-inchikey>UHRBTBZOWWGKMK-SWLSCSKDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">496.46</moldb-average-mass> <moldb-mono-mass type="decimal">496.064645618</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.11</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>59274</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>CHEM020065</chemdb-id> <dsstox-id>DTXSID5048845</dsstox-id> <toxcast-id>48845</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00011563</susdat-id> <iupac>(6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid</iupac> <moldb-polar-surface-area>172.48999999999998</moldb-polar-surface-area> <moldb-refractivity>120.1816</moldb-refractivity> <moldb-polarizability>43.45694616349671</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>11</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>3.165358774522774</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.5453831295005438</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>-0.45</moldb-alogps-logp> <moldb-alogps-logs>-2.66</moldb-alogps-logs> <moldb-alogps-solubility>1.08e+00 g/l</moldb-alogps-solubility> </compound>