12423543 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 8 9 10 14 15 7 8 11 16 9 12 17 10 14 10 15 18 13 19 20 13 21 22 23 24 15 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 6 7 11 8 16 2 1 7 6 9 12 17 1 1 8 1 6 10 14 1 1 9 2 10 7 15 2 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 5.0481 5.8246 4.3291 7.6389 8.2637 3.5749 3.0749 5.3069 5.5657 4.8291 2.9078 2.103 2 7.1389 7.3977 3.9999 2.6499 5.3466 2.597 3.4086 2.037 1.483 1.3935 1.8082 -1.5047 1.3931 2.2758 -2.1636 0.1683 -1.5388 -0.6727 -0.5388 0.4272 1.4098 -2.2758 -0.882 -1.8707 -1.2976 -0.3317 -2.2749 0.0634 1.7513 -2.8123 -2.6412 -0.2655 -0.8828 -1.742 -2.4603 5 5 5 6 6 7 8 9 16 17 1 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 333 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 00000371C0700000070000000000000000000000000183040000200000000000180000000000001802000000000D038000400000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200 InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C10H9Cl5/c11-6-7(12)10(15)5-3-1-2-4(5)9(6,14)8(10)13/h4-5,8H,1-3H2/t4-,5+,8?,9-,10+ InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 ZDCUMNFKBZRQCZ-CUAQMAQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 305.911739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H9Cl5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 306.44346 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1CC2C(C1)C3(C(C2(C(=C3Cl)Cl)Cl)Cl)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C[C@@H]2[C@H](C1)[C@]3(C([C@@]2(C(=C3Cl)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 2012.02.08 303.914689 15 4 4 0 0 0 0 0 1 1