20080179 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 10 11 11 12 12 13 14 14 15 16 17 14 15 17 17 16 16 18 18 11 13 14 19 11 12 15 20 21 22 13 16 17 15 23 24 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 11 13 14 19 3 1 10 11 12 15 20 3 1 14 1 9 15 23 3 1 15 2 10 14 24 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 8.6334 9.2582 3.494 4.6443 2.1029 2.888 2 2.5878 6.3014 6.5603 5.8236 4.0694 4.5694 8.1334 8.3922 3.0976 3.9023 2.9945 6.7719 6.9404 6.1414 5.2105 7.7246 8.8841 -1.2742 1.0578 -2.2992 -2.0568 0.1103 0.9853 -0.8767 -1.8948 0.3507 1.3166 2.2992 0.2167 -0.6493 -0.4082 0.5578 0.0075 -1.3864 -0.9812 0.7545 1.8063 2.8316 2.3912 -0.8743 0.1803 3 3 3 3 9 10 14 15 11 11 1 2 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 413 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 0000037180700000078000000000000000000000000182040000200000000000180000000000001802000000000D038000C00000000000008002004000000000002000000008400002080000020100000000000080000800030080C00E00000000000000000000000000000001100000800200 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C10H6Cl8/c11-6-2-1-3(7(6)12)5-4(2)8(13,14)10(17,18)9(5,15)16/h2-3,6-7H,1H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 AICBAFGUZQAMIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.3 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(C(C1C3=C2C(C(C3(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C2C(C(C1C3=C2C(C(C3(Cl)Cl)(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 0 4 0 0 0 0 1 1