22471 <common-name>Simeton</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>12654</pubchem-id> <chemical-formula>C8H15N5O</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">2016-05-25T03:27:32Z</created-at> <updated-at type="dateTime">2026-03-27T01:55:47Z</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>CCN=C1NC(OC)=NC(N1)=NCC</moldb-smiles> <moldb-formula>C8H15N5O</moldb-formula> <moldb-inchi>InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)</moldb-inchi> <moldb-inchikey>HKAMKLBXTLTVCN-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">197.242</moldb-average-mass> <moldb-mono-mass type="decimal">197.127660123</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>12133</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>CHEM021366</chemdb-id> <dsstox-id>DTXSID9042388</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007941</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>70.37</moldb-polar-surface-area> <moldb-refractivity>53.4055</moldb-refractivity> <moldb-polarizability>21.528820752354214</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>8.221526051931717</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.705825058753886</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>0.14</moldb-alogps-logp> <moldb-alogps-logs>-2.43</moldb-alogps-logs> <moldb-alogps-solubility>7.31e-01 g/l</moldb-alogps-solubility> </compound>