16073 <common-name>Acetamide, 2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methyl-</common-name> <description nil="true"/> <cas>76199-85-4</cas> <pubchem-id>5489883</pubchem-id> <chemical-formula>C16H11N5O4</chemical-formula> <weight>337.29</weight> <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">2016-05-19T04:39:58Z</created-at> <updated-at type="dateTime">2026-04-17T19:03:52Z</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>CN=C(O)C(\C#N)=C1/NC(C2=CC=CC=C12)=C1C(O)=NC(=O)N=C1O</moldb-smiles> <moldb-formula>C16H11N5O4</moldb-formula> <moldb-inchi>InChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5,19H,1H3,(H,18,22)(H2,20,21,23,24,25)/b11-9-</moldb-inchi> <moldb-inchikey>ACUPDOXCXXCPIX-LUAWRHEFSA-N</moldb-inchikey> <moldb-average-mass type="decimal">337.295</moldb-average-mass> <moldb-mono-mass type="decimal">337.081103854</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4590218</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>CHEM014968</chemdb-id> <dsstox-id>DTXSID7072836</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008460</stoff-ident-id> <susdat-id>NS00001392</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>150.66</moldb-polar-surface-area> <moldb-refractivity>88.01610000000001</moldb-refractivity> <moldb-polarizability>32.136770599780014</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>1.268533542125435</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.809962923292187</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>1.08</moldb-alogps-logp> <moldb-alogps-logs>-3.70</moldb-alogps-logs> <moldb-alogps-solubility>6.72e-02 g/l</moldb-alogps-solubility> </compound>