18945 <common-name>Tropanyl 3,5-dimethylbenzoate</common-name> <description nil="true"/> <cas>85181-40-4</cas> <pubchem-id>68600</pubchem-id> <chemical-formula>C17H23NO2</chemical-formula> <weight>273.37</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">2016-05-22T04:41:12Z</created-at> <updated-at type="dateTime">2026-08-19T21:13:42Z</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@]12CC[C@]([H])(CC([H])(C1)OC(=O)C1=CC(C)=CC(C)=C1)N2C</moldb-smiles> <moldb-formula>C17H23NO2</moldb-formula> <moldb-inchi>InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16?</moldb-inchi> <moldb-inchikey>HDDNYFLPWFSBLN-XYPWUTKMSA-N</moldb-inchikey> <moldb-average-mass type="decimal">273.376</moldb-average-mass> <moldb-mono-mass type="decimal">273.172878985</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.7</logp> <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>CHEM017840</chemdb-id> <dsstox-id>DTXSID0042618</dsstox-id> <toxcast-id>42618</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121858</susdat-id> <iupac>[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate</iupac> <moldb-polar-surface-area>29.540000000000003</moldb-polar-surface-area> <moldb-refractivity>80.49819999999998</moldb-refractivity> <moldb-polarizability>31.852726148293122</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>9.359584133785775</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.12</moldb-alogps-logp> <moldb-alogps-logs>-2.86</moldb-alogps-logs> <moldb-alogps-solubility>3.76e-01 g/l</moldb-alogps-solubility> </compound>