28718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 15 15 16 16 17 10 18 29 18 6 8 19 8 17 7 9 10 12 11 13 20 14 15 18 21 22 23 14 24 25 16 26 17 27 28 1 1 1 2 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 2 3.732 2.866 3.732 5.4641 3.732 2.866 4.5981 4.5981 2.866 4.5981 2 4.5981 3.732 5.4641 6.3301 6.3301 3.732 3.1951 5.135 2.31 1.4631 1.69 5.135 3.732 5.4641 6.8671 6.8671 4.269 -3.155 2.845 1.345 -0.155 -0.155 -1.155 -1.655 0.345 -1.655 -2.655 1.345 -1.155 -2.655 -3.155 1.845 1.345 0.345 1.845 0.155 -1.345 -0.6181 -0.845 -1.6919 -2.965 -3.775 2.465 1.655 0.035 3.155 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 13 15 16 8 17 7 9 10 11 13 14 15 14 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330000400000000000000000000000000000000003C400000000000000001C000001E02100800000C0AC19A243FF892C81200A80236F76C0082802935072009D821386ED88826FAC19F918471886ED003C8D9E79891020E00000000020300000000000004060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-chloro-2-methylanilino)-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-chloranyl-2-methyl-phenyl)amino]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-chloro-2-methyl-anilino)nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLOMYZFHNHFSIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.0509053 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H11ClN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.0509053 18 0 0 0 0 0 0 0 1 4