45356268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 11 12 13 13 16 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 22 16 23 24 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 10 11 14 19 1 1 10 9 15 12 20 2 1 11 1 13 9 17 2 1 12 2 10 13 18 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 5.0711 4.2946 5.1856 6.2036 9.1137 8.5259 2.4803 1.8555 6.5443 7.0443 4.8123 4.5535 5.2901 7.2114 8.0162 8.1192 2.9803 2.7215 6.1193 7.4693 7.5222 6.7106 8.0822 8.6362 -1.3147 1.583 2.5942 2.0065 -1.5762 -2.5942 -1.9736 0.3583 -1.3488 -0.4828 -0.3488 0.6171 1.5997 -2.0858 -0.692 -1.6807 -1.1076 -0.1417 -2.0849 0.2533 -2.6223 -2.4513 -0.0755 -0.6929 5 5 5 6 9 10 11 12 19 20 1 2 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180700000078000000000000000000000000183040000200000000000180000000000001802000000000D028000800000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)10(9,17)18/h3-4H,1-2H2/t3-,4+,8-,9+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 JBZJEPYXXVKOKF-GEZUEFPRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 5.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 409.791871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H6Cl8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 409.77864 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1[C@@H]2[C@H](CC1(Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 405.797772 18 4 4 0 0 0 0 0 1 1