24726782 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 17 17 17 8 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 10 12 16 9 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 13 14 15 27 16 28 16 29 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 25 26 27 28 29 6.3301 2 3.732 2.866 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 3.732 2.866 4.5981 2.866 4.5981 3.732 4.386 3.9875 5.6762 6.0747 4.8101 5.2087 5.252 4.8535 6.5422 6.9407 5.135 2.3291 5.135 4.25 -1.25 -4.25 0.25 1.25 1.75 0.25 2.75 -0.25 3.25 -1.25 -1.75 -1.75 -2.75 -2.75 -3.25 1.8326 1.1423 1.1674 1.8577 -0.3326 0.3577 3.3326 2.6423 2.6674 3.3577 -1.44 -3.06 -3.06 8 8 8 8 8 8 11 11 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0702000060000000000000000000000000000000000300000000000000000010000001A02000000000C078098603000800000008802A05200000200002405000888010002C8082032811710802100208000088D870888C08E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-1-(2,4-dichlorophenyl)hexan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-1-(2,4-dichlorophenyl)-1-hexanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-1-(2,4-dichlorophenyl)hexan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-1-(2,4-dichlorophenyl)hexan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloranyl-1-(2,4-dichlorophenyl)hexan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-1-(2,4-dichlorophenyl)hexan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H13Cl3O/c13-7-3-1-2-4-12(16)10-6-5-9(14)8-11(10)15/h5-6,8H,1-4,7H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KTWHGCVIZDTKIA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.003198 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H13Cl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCCCCCl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCCCCCl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.003198 16 0 0 0 0 0 0 0 1 -1