16779 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 17 17 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 13 14 15 16 16 17 18 19 20 21 22 14 17 18 20 21 13 27 15 28 12 11 12 23 12 13 14 15 16 17 18 20 21 24 19 19 25 22 22 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 2 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 6.001 2.5369 6.001 6.8671 3.403 2.5369 6.8671 3.403 5.135 4.269 5.135 4.269 3.403 5.135 6.001 4.269 3.403 5.135 4.269 6.001 4.269 5.135 5.672 3.732 4.269 5.135 2 7.404 -1.25 -3.25 -3.25 3.25 3.25 -1.25 1.25 0.25 0.25 -1.25 1.25 -0.25 -1.75 -1.75 1.75 1.75 -2.75 -2.75 -3.25 2.75 2.75 3.25 -0.06 1.44 -3.87 3.87 -1.56 1.56 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 13 14 15 16 17 18 20 21 13 14 15 16 17 18 20 21 19 19 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180723000070000000000000000000000000000000000306000000000000000014000001E02100800000C0E81982030C682C00200880225525000820000252740008A41056FC80A2636D3979384714866F411D8DD0798C8208E00201021028918040040204205123008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxy-phenyl)-6-hydroxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5-trichloro-<I>N</I>-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]-2,3,5-tris(chloranyl)-6-oxidanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxy-phenyl)-6-hydroxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JYWIYHUXVMAGLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.876081 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H6Cl5NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.879032 22 0 0 0 0 0 0 0 1 -1