45863 <common-name>1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone</common-name> <description nil="true"/> <cas>93686-63-6</cas> <pubchem-id>53421793</pubchem-id> <chemical-formula>C20H17N7O2</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">2016-06-03T12:32:56Z</created-at> <updated-at type="dateTime">2026-03-31T17:54:38Z</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>CCCCN1N=NC(=N1)C1=C(N)C2=C(C(N)=C1C#N)C(=O)C1=CC=CC=C1C2=O</moldb-smiles> <moldb-formula>C20H17N7O2</moldb-formula> <moldb-inchi>InChI=1S/C20H17N7O2/c1-2-3-8-27-25-20(24-26-27)13-12(9-21)16(22)14-15(17(13)23)19(29)11-7-5-4-6-10(11)18(14)28/h4-7H,2-3,8,22-23H2,1H3</moldb-inchi> <moldb-inchikey>ZQWOXBXZVXFUED-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">387.403</moldb-average-mass> <moldb-mono-mass type="decimal">387.144372815</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>57559337</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>CHEM044758</chemdb-id> <dsstox-id>DTXSID70697880</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006787</stoff-ident-id> <susdat-id>NS00009712</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>153.57</moldb-polar-surface-area> <moldb-refractivity>132.7252</moldb-refractivity> <moldb-polarizability>40.82425149001966</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>17.099257922349313</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.1856726182686188</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.58</moldb-alogps-logp> <moldb-alogps-logs>-3.51</moldb-alogps-logs> <moldb-alogps-solubility>1.20e-01 g/l</moldb-alogps-solubility> </compound>