21014 <common-name>Binospirone mesylate</common-name> <description nil="true"/> <cas>124756-23-6</cas> <pubchem-id nil="true"/> <chemical-formula>C21H30N2O7S</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">2016-05-22T06:37:18Z</created-at> <updated-at type="dateTime">2016-11-09T01:16:05Z</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>CS(O)(=O)=O.O=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=CC=CC=C2O1</moldb-smiles> <moldb-formula>C21H30N2O7S</moldb-formula> <moldb-inchi>InChI=1S/C20H26N2O4.CH4O3S/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15;1-5(2,3)4/h1-2,5-6,15,21H,3-4,7-14H2;1H3,(H,2,3,4)</moldb-inchi> <moldb-inchikey>JXBLEDCYKVWLJI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">454.54</moldb-average-mass> <moldb-mono-mass type="decimal">454.177372488</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>CHEM019909</chemdb-id> <dsstox-id>DTXSID6048676</dsstox-id> <toxcast-id>48676</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>67.87</moldb-polar-surface-area> <moldb-refractivity>95.64359999999998</moldb-refractivity> <moldb-polarizability>39.370223853856174</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>8.583140977140824</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.65</moldb-alogps-logp> <moldb-alogps-logs>-3.39</moldb-alogps-logs> <moldb-alogps-solubility>1.48e-01 g/l</moldb-alogps-solubility> </compound>