19989 <common-name>Bretazenil</common-name> <description nil="true"/> <cas>84379-13-5</cas> <pubchem-id nil="true"/> <chemical-formula>C19H20BrN3O3</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">2016-05-22T05:37:37Z</created-at> <updated-at type="dateTime">2026-04-15T17:44:39Z</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>DB21038</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@@]12CCCN1C(=O)C1=C(Br)C=CC=C1N1C=NC(C(=O)OC(C)(C)C)=C21</moldb-smiles> <moldb-formula>C19H20BrN3O3</moldb-formula> <moldb-inchi>InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1</moldb-inchi> <moldb-inchikey>LWUDDYHYYNNIQI-ZDUSSCGKSA-N</moldb-inchikey> <moldb-average-mass type="decimal">418.291</moldb-average-mass> <moldb-mono-mass type="decimal">417.068805</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>CHEM018884</chemdb-id> <dsstox-id>DTXSID6046266</dsstox-id> <toxcast-id>46266</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00123335</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>64.43</moldb-polar-surface-area> <moldb-refractivity>111.6032</moldb-refractivity> <moldb-polarizability>39.85816105635517</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>3.230734074283089</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.05</moldb-alogps-logp> <moldb-alogps-logs>-3.53</moldb-alogps-logs> <moldb-alogps-solubility>1.24e-01 g/l</moldb-alogps-solubility> </compound>