46817 <common-name>2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine</common-name> <description nil="true"/> <cas>230615-59-5</cas> <pubchem-id>21864744</pubchem-id> <chemical-formula>C13H10F3N3O5</chemical-formula> <weight>345.23</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">2016-06-03T13:36:52Z</created-at> <updated-at type="dateTime">2026-08-18T22:23:08Z</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>FC(F)(F)C(=O)N1CC2CC(C1)C1=CC(=C(C=C21)N(=O)=O)N(=O)=O</moldb-smiles> <moldb-formula>C13H10F3N3O5</moldb-formula> <moldb-inchi>InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2</moldb-inchi> <moldb-inchikey>BDTXJBWOCIFUMR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">345.234</moldb-average-mass> <moldb-mono-mass type="decimal">345.057254923</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10608834</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>CHEM045712</chemdb-id> <dsstox-id>DTXSID90619029</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>BfG,Schüsener 2015</stoff-ident-origin> <stoff-ident-id>SI00008836</stoff-ident-id> <susdat-id>NS00005413</susdat-id> <iupac>1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone</iupac> <moldb-polar-surface-area>111.94999999999999</moldb-polar-surface-area> <moldb-refractivity>75.13609999999997</moldb-refractivity> <moldb-polarizability>27.374633234448872</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>2.60</moldb-alogps-logp> <moldb-alogps-logs>-5.33</moldb-alogps-logs> <moldb-alogps-solubility>1.62e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzazepines</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0178105</sync-id> </compound>