12313426 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 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 12 13 14 14 15 16 17 18 19 11 12 15 20 13 16 21 14 18 14 19 17 22 17 23 24 19 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 10 11 15 12 20 2 1 11 10 13 16 21 1 1 12 1 14 10 18 2 1 13 2 11 14 19 1 1 15 5 17 10 22 2 1 16 6 11 17 23 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 4.6482 3.8717 4.7626 5.7807 6.5138 7.7145 8.3103 2.4904 1.8656 5.7621 6.1041 4.3894 4.1305 4.8672 6.547 7.0975 7.3706 2.9904 2.7316 5.4714 6.3948 7.0896 7.7059 7.4465 -1.3367 1.561 2.5723 1.9845 -2.5723 0.7265 -1.3582 -1.7456 0.5863 -0.9628 -0.0231 -0.3708 0.5951 1.5777 -1.5728 -0.0604 -1.0162 -0.8796 0.0863 -1.7616 0.7756 -1.8727 -0.1795 -1.6316 6 6 5 6 6 6 10 11 12 13 15 16 20 21 1 2 5 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180700000078000000000000000000000000183040000200000000000180000000000001802000000000D038000C00000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,5S,6R,7R)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,5S,6R,7R)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>S</I>,3<I>R</I>,5<I>S</I>,6<I>R</I>,7<I>R</I>)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0<SUP>2,6</SUP>]dec-8-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,5S,6R,7R)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,5S,6R,7R)-1,3,4,5,7,8,9,10,10-nonakis(chloranyl)tricyclo[5.2.1.02,6]dec-8-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3R,5S,6R,7R)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8-,9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OCHOKXCPKDPNQU-MSFPVELZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.752899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H5Cl9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.758799 19 6 6 0 0 0 0 0 1 -1