10777154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 9 10 14 7 6 7 15 16 9 17 18 8 10 11 19 20 12 13 21 14 22 14 23 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 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 5.4641 2 3.732 2.866 4.5981 4.5981 3.732 3.732 5.4641 2.866 4.5981 2.866 4.5981 3.732 4.8101 5.2087 4.386 3.9875 5.6762 6.0747 5.135 2.3291 5.135 3.5 -0.5 -3.5 1 1 2 0.5 -0.5 2.5 -1 -1 -2 -2 -2.5 0.4174 1.1077 2.5826 1.8923 1.9174 2.6077 -0.69 -2.31 -2.31 8 8 8 8 8 8 8 8 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 196 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0702000060000000000000000000000000000000000300000000000000000010000001A02000000000C078098603000800000008802A05200000200002405000888010002C8082032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-1-(2,4-dichlorophenyl)-1-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloranyl-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-1-(2,4-dichlorophenyl)butan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H9Cl3O/c11-5-1-2-10(14)8-4-3-7(12)6-9(8)13/h3-4,6H,1-2,5H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OMXUUUSLYNQCOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.971898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H9Cl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCCCl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCCCl 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 2021.05.07 249.971898 14 0 0 0 0 0 0 0 1 -1