14667231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 8 9 9 10 10 10 11 11 12 12 6 8 13 7 7 8 9 7 10 14 11 12 15 16 17 18 13 19 13 20 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 6 1 7 10 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 4.5981 2 3.732 2.866 3.732 4.5981 3.732 2.866 4.5981 5.4641 2.866 4.5981 3.732 5.135 5.135 5.1541 6.001 5.7741 2.3291 5.135 2.75 0.25 -2.75 1.75 0.25 1.75 1.25 -0.25 -0.25 1.25 -1.25 -1.25 -1.75 2.06 0.06 0.7131 0.94 1.7869 -1.56 -1.56 8 8 3 8 8 8 8 5 5 6 8 9 11 12 8 9 1 11 12 13 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 195 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180702000060000000000000000000000000000000000300000000000000000010000001A02000000000C078098603200800000008802A05200000200002405000888010002C8482032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichlorophenyl)propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichlorophenyl)-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichlorophenyl)propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichlorophenyl)propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloranyl-1-(2,4-dichlorophenyl)propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2,4-dichlorophenyl)propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H7Cl3O/c1-5(10)9(13)7-3-2-6(11)4-8(7)12/h2-5H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BWABACVFJJBKOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.956248 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H7Cl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)C1=C(C=C(C=C1)Cl)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)C1=C(C=C(C=C1)Cl)Cl)Cl 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 2021.05.07 235.956248 13 1 0 1 0 0 0 0 1 -1