27145 <common-name>1-p-Menthen-3-one</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C16H20N4O4</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">2016-05-25T22:45:14Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:12Z</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>CC(C)C1CCC(C)=C\C1=N/NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O</moldb-smiles> <moldb-formula>C16H20N4O4</moldb-formula> <moldb-inchi>InChI=1S/C16H20N4O4/c1-10(2)13-6-4-11(3)8-15(13)18-17-14-7-5-12(19(21)22)9-16(14)20(23)24/h5,7-10,13,17H,4,6H2,1-3H3/b18-15+</moldb-inchi> <moldb-inchikey>DIJWSVXPJDGEIA-OBGWFSINSA-N</moldb-inchikey> <moldb-average-mass type="decimal">332.3544</moldb-average-mass> <moldb-mono-mass type="decimal">332.148455148</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>CHEM026040</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>116.03</moldb-polar-surface-area> <moldb-refractivity>93.73389999999998</moldb-refractivity> <moldb-polarizability>34.394019272282286</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>12.688690881898186</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.119308792794373</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>4.48</moldb-alogps-logp> <moldb-alogps-logs>-4.87</moldb-alogps-logs> <moldb-alogps-solubility>4.48e-03 g/l</moldb-alogps-solubility> </compound>