70393431 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 34 35 36 37 38 39 53 53 17 8 8 8 8 7 6 6 6 6 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 1 1 2 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 19 19 20 20 20 21 22 23 24 21 22 17 9 10 18 38 18 19 39 25 11 12 14 18 26 13 15 16 27 17 28 29 30 31 32 33 34 17 35 21 22 23 24 25 23 24 36 37 1 1 1 1 1 1 1 2 1 1 3 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 10 4 14 18 26 3 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 34 35 36 37 38 39 10.0021 6.538 2.269 2.269 4.001 2.269 8.27 8.27 2.269 3.135 1.403 3.135 1.403 4.001 0.5369 3.135 2.269 3.135 8.27 8.27 9.136 7.404 9.136 7.404 8.27 2.5981 3.672 0.866 3.691 4.538 4.311 0.8469 0 0.2269 3.672 9.673 6.8671 4.001 8.807 4.655 4.655 0 4 6 6 5.655 0.655 3 4.5 2.5 2.5 1.5 4 3 1.5 1 5.5 4.655 2.655 4.155 4.155 3.155 3.155 1.655 4.81 2.81 1.19 3.4631 3.69 4.5369 3.5369 3.31 2.4631 1.19 2.845 2.845 6.62 5.965 8 8 3 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 16 19 19 20 20 21 22 11 12 14 13 16 17 17 21 22 23 24 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3800040300000000000000000000000000000000306000000000000000014000001E02200800000C16A39822320E80000600980620D20802220800202500088801460A880DA62287331E827820A4C0110BB80F80C0200E20200020000800004040004000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chloro-2-methyl-phenoxy)propanoic acid;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chloro-2-methylphenoxy)propanoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chloro-2-methylphenoxy)propanoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chloro-2-methylphenoxy)propanoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;2-(4-chloranyl-2-methyl-phenoxy)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chloro-2-methyl-phenoxy)propionic acid;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H11ClO3.C7H3I2NO/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;8-5-1-4(3-10)2-6(9)7(5)11/h3-5,7H,1-2H3,(H,12,13);1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YSXSFIVHLKCTAS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.87008 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14ClI2NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.87008 25 1 0 1 0 0 0 0 2 -1