{"id":2550,"date":"2024-12-18T11:47:05","date_gmt":"2024-12-18T10:47:05","guid":{"rendered":"https:\/\/spgoo.org\/?page_id=2550"},"modified":"2024-12-18T12:14:18","modified_gmt":"2024-12-18T11:14:18","slug":"molgpka","status":"publish","type":"page","link":"https:\/\/spgoo.org\/?page_id=2550","title":{"rendered":"Evaluation de MolGpKa"},"content":{"rendered":"\n<p>En utilisant le site propos\u00e9 par [MolGpKa](<a href=\"https:\/\/xundrug.cn\/molgpka\">https:\/\/xundrug.cn\/molgpka<\/a>, le seul permettant de tester en ligne un mod\u00e8le de pKa) on constate que cet outil ne peut pas traiter les mol\u00e9cules avec plus d&#8217;une fonction acide\/base.<\/p>\n\n\n\n<p>Exemples: <\/p>\n\n\n\n<p>smiles=&#8221;C1CCC(C2CCCCN2)NC1&#8243; <br>2 pKa as base (pKaH):10.16, 7.0. <br>The result of MolGpKa is:<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"689\" height=\"515\" src=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image.png\" alt=\"\" class=\"wp-image-2551\" srcset=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image.png 689w, https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-300x224.png 300w\" sizes=\"auto, (max-width: 689px) 100vw, 689px\" \/><\/figure>\n\n\n\n<p> smiles=&#8221;Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1&#8243; <br>pka=7.5 and pKaH=3.68,  <br>result with MolGpKa:<\/p>\n\n\n\n<figure class=\"wp-block-image size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"552\" height=\"997\" src=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-1.png\" alt=\"\" class=\"wp-image-2552\" style=\"width:840px;height:auto\" srcset=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-1.png 552w, https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-1-166x300.png 166w\" sizes=\"auto, (max-width: 552px) 100vw, 552px\" \/><\/figure>\n\n\n\n<p>smiles=&#8221;O=C(O)C(O)C(O)C(=O)O&#8221;<br>pKa: 2.89, 4.52, 14.4<br>Result with MolGpKa:<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"692\" height=\"925\" src=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-2.png\" alt=\"\" class=\"wp-image-2553\" srcset=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-2.png 692w, https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-2-224x300.png 224w\" sizes=\"auto, (max-width: 692px) 100vw, 692px\" \/><\/figure>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>En utilisant le site propos\u00e9 par [MolGpKa](https:\/\/xundrug.cn\/molgpka, le seul permettant de tester en ligne un mod\u00e8le de pKa) on constate que cet outil ne peut pas traiter les mol\u00e9cules avec plus d&#8217;une fonction acide\/base. Exemples: smiles=&#8221;C1CCC(C2CCCCN2)NC1&#8243; 2 pKa as base (pKaH):10.16, 7.0. The result of MolGpKa is: smiles=&#8221;Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1&#8243; pka=7.5 and pKaH=3.68, result with MolGpKa: smiles=&#8221;O=C(O)C(O)C(O)C(=O)O&#8221;pKa: [&hellip;]<\/p>\n","protected":false},"author":4,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2550","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2550","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/spgoo.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=2550"}],"version-history":[{"count":3,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2550\/revisions"}],"predecessor-version":[{"id":2564,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2550\/revisions\/2564"}],"wp:attachment":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=2550"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}