47091 <common-name>AM-679</common-name> <description nil="true"/> <cas>335160-91-3</cas> <pubchem-id>57458891</pubchem-id> <chemical-formula>C20H20INO</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">2016-06-03T13:52:50Z</created-at> <updated-at type="dateTime">2026-03-31T18:48:21Z</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>CCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12</moldb-smiles> <moldb-formula>C20H20INO</moldb-formula> <moldb-inchi>InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3</moldb-inchi> <moldb-inchikey>GAJBHYUAJOTAEW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">417.29</moldb-average-mass> <moldb-mono-mass type="decimal">417.05896</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>25991468</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>CHEM045986</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>NIVA/Waters</stoff-ident-origin> <stoff-ident-id>SI00009323</stoff-ident-id> <susdat-id>NS00010235</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>22.0</moldb-polar-surface-area> <moldb-refractivity>104.45379999999999</moldb-refractivity> <moldb-polarizability>40.17051682110282</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.6603509571544866</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>5.97</moldb-alogps-logp> <moldb-alogps-logs>-5.14</moldb-alogps-logs> <moldb-alogps-solubility>3.03e-03 g/l</moldb-alogps-solubility> </compound>