45738 <common-name>{5-chloro-2-[(cyclopropylmethyl)amino]phenyl}(phenyl)methanone</common-name> <description nil="true"/> <cas>2897-00-9</cas> <pubchem-id>526490</pubchem-id> <chemical-formula>C17H16ClNO</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">2016-06-03T12:26:13Z</created-at> <updated-at type="dateTime">2026-03-26T20:08:46Z</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>ClC1=CC(C(=O)C2=CC=CC=C2)=C(NCC2CC2)C=C1</moldb-smiles> <moldb-formula>C17H16ClNO</moldb-formula> <moldb-inchi>InChI=1S/C17H16ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2</moldb-inchi> <moldb-inchikey>WCRKZICZCPHVAB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">285.77</moldb-average-mass> <moldb-mono-mass type="decimal">285.0920418</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>458988</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>CHEM044633</chemdb-id> <dsstox-id>DTXSID40335707</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006610</stoff-ident-id> <susdat-id>NS00002170</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>29.1</moldb-polar-surface-area> <moldb-refractivity>83.57409999999999</moldb-refractivity> <moldb-polarizability>30.85647638567059</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>18.96659029634411</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.902007251809014</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>4.27</moldb-alogps-logp> <moldb-alogps-logs>-5.50</moldb-alogps-logs> <moldb-alogps-solubility>8.97e-04 g/l</moldb-alogps-solubility> </compound>