18223 <common-name>(+)-2-Methylbutyl-4-methoxybenzyladine-4'-aminocyannate</common-name> <description nil="true"/> <cas>24140-30-5</cas> <pubchem-id nil="true"/> <chemical-formula>C22H25NO3</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">2016-05-22T03:56:52Z</created-at> <updated-at type="dateTime">2026-04-06T11:05:04Z</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>[H]\C(=C(\[H])C1=CC=C(C=C1)\N=C(/[H])C1=CC=C(OC)C=C1)C(=O)OC[C@@]([H])(C)CC</moldb-smiles> <moldb-formula>C22H25NO3</moldb-formula> <moldb-inchi>InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+/t17-/m0/s1</moldb-inchi> <moldb-inchikey>FKZXVOQEYXOXAD-PECGGXDUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">351.446</moldb-average-mass> <moldb-mono-mass type="decimal">351.183443669</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM017118</chemdb-id> <dsstox-id>DTXSID4025581</dsstox-id> <toxcast-id>25581</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121342</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>47.89</moldb-polar-surface-area> <moldb-refractivity>107.967</moldb-refractivity> <moldb-polarizability>41.45033339811516</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>2.625084735784735</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>5.69</moldb-alogps-logp> <moldb-alogps-logs>-6.63</moldb-alogps-logs> <moldb-alogps-solubility>8.27e-05 g/l</moldb-alogps-solubility> </compound>