46107 <common-name>Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](phenylmethyl)amino]-</common-name> <description nil="true"/> <cas>96662-24-7</cas> <pubchem-id>15869329</pubchem-id> <chemical-formula>C22H19N5O2</chemical-formula> <weight>385.4</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">2016-06-03T12:45:07Z</created-at> <updated-at type="dateTime">2026-08-21T21:22:24Z</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>O=N(=O)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)N(CCC#N)CC1=CC=CC=C1</moldb-smiles> <moldb-formula>C22H19N5O2</moldb-formula> <moldb-inchi>InChI=1S/C22H19N5O2/c23-15-4-16-26(17-18-5-2-1-3-6-18)21-11-7-19(8-12-21)24-25-20-9-13-22(14-10-20)27(28)29/h1-3,5-14H,4,16-17H2</moldb-inchi> <moldb-inchikey>AJKOAOUQPNLZTF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">385.427</moldb-average-mass> <moldb-mono-mass type="decimal">385.153874872</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>35797976</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>CHEM045002</chemdb-id> <dsstox-id>DTXSID00579009</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007074</stoff-ident-id> <susdat-id>NS00007201</susdat-id> <iupac>3-[N-benzyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile</iupac> <moldb-polar-surface-area>97.57</moldb-polar-surface-area> <moldb-refractivity>116.50619999999998</moldb-refractivity> <moldb-polarizability>41.80417233348523</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>1.6732824178225643</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>5.76</moldb-alogps-logp> <moldb-alogps-logs>-4.84</moldb-alogps-logs> <moldb-alogps-solubility>5.61e-03 g/l</moldb-alogps-solubility> </compound>