24726783 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 30 31 32 17 17 17 8 6 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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 16 11 13 17 10 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 14 15 16 30 17 31 17 32 1 1 1 2 1 1 1 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 30 31 32 7.1962 2 3.732 2.866 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 6.3301 3.732 2.866 4.5981 2.866 4.5981 3.732 5.6762 6.0747 4.386 3.9875 5.252 4.8535 4.8101 5.2087 6.5422 6.9407 6.1181 5.7196 5.135 2.3291 5.135 4.5 -1.5 -4.5 0 1.5 1 2.5 0 3 -0.5 4 -1.5 -2 -2 -3 -3 -3.5 0.9174 1.6077 1.5826 0.8923 3.0826 2.3923 -0.5826 0.1077 2.4174 3.1077 4.5826 3.8923 -1.69 -3.31 -3.31 8 8 8 8 8 8 12 12 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 233 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 7 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 7-chloro-1-(2,4-dichlorophenyl)heptan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-1-(2,4-dichlorophenyl)-1-heptanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-1-(2,4-dichlorophenyl)heptan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-1-(2,4-dichlorophenyl)heptan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloranyl-1-(2,4-dichlorophenyl)heptan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-1-(2,4-dichlorophenyl)heptan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H15Cl3O/c14-8-4-2-1-3-5-13(17)11-7-6-10(15)9-12(11)16/h6-7,9H,1-5,8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZIWWUYVSEYCNAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.018848 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H15Cl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCCCCCCl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCCCCCCl 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 2021.05.07 292.018848 17 0 0 0 0 0 0 0 1 -1