5309381 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 30 31 32 33 17 17 8 8 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 1 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 15 16 17 18 19 19 19 20 20 20 21 21 21 14 17 10 20 8 16 12 21 15 9 15 23 18 10 11 13 12 22 14 14 24 16 17 18 19 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 30 31 32 33 4.5981 3.704 2.866 6.2731 6.3301 6.3301 4.5981 5.9641 4.5981 3.732 5.4641 5.4641 3.732 4.5981 5.4641 5.4641 4.6551 4.9641 4.3763 2 7.1962 6.001 4.0611 3.1951 4.8779 4.0119 3.8747 1.69 1.4631 2.31 7.5062 7.7331 6.8862 -3.9239 1.8548 -0.9239 2.1639 -2.9239 0.0761 0.0761 3.1149 -0.9239 -1.4239 -1.4239 -2.4239 -2.4239 -2.9239 0.5761 1.5761 2.1639 3.1149 3.9239 -1.4239 -2.4239 -1.1139 0.3861 -2.7339 4.2884 4.4255 3.5595 -0.887 -1.7339 -1.9609 -2.9609 -2.1139 -1.887 8 8 8 8 8 8 8 8 8 8 8 4 4 8 9 9 10 11 12 13 16 17 8 16 18 10 11 13 12 14 14 17 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073380006000000000000000000000000016000000030000000000000000001C000001E0214000000080E81962232C692D00400A901A5725202820800252740209821F76FDA4E263BC5B6BB8531A866D419D8ED47DC50030001004003000018000200800600003000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-(4-chloro-2,5-dimethoxy-phenyl)-3-methyl-isoxazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-5-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-<I>N</I>-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-N-(4-chloranyl-2,5-dimethoxy-phenyl)-3-methyl-1,2-oxazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-(4-chloro-2,5-dimethoxy-phenyl)-3-methyl-isoxazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H12Cl2N2O4/c1-6-11(15)12(21-17-6)13(18)16-8-5-9(19-2)7(14)4-10(8)20-3/h4-5H,1-3H3,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JKRWSZILDCLOLF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.0174123 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H12Cl2N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NOC(=C1Cl)C(=O)NC2=CC(=C(C=C2OC)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NOC(=C1Cl)C(=O)NC2=CC(=C(C=C2OC)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.0174123 21 0 0 0 0 0 0 0 1 -1