20250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 12 12 6 11 12 8 6 7 8 9 10 13 12 11 14 11 15 16 17 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2 3.732 4.5981 2.866 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 4.5981 5.135 2.3291 5.135 4.8101 5.2087 0.25 -2.75 2.75 1.75 0.25 -0.25 -0.25 1.25 -1.25 -1.25 -1.75 1.75 0.06 -1.56 -1.56 1.1674 1.8577 8 8 8 8 8 8 5 5 6 7 9 10 6 7 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180702000060000000000000000000000000000000000300000000000000000010000001A02000000000C078098603000800000008802A05200000200002405000888010002C8482032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-1-(2,4-dichlorophenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-1-(2,4-dichlorophenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-1-(2,4-dichlorophenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-1-(2,4-dichlorophenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-1-(2,4-dichlorophenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-1-(2,4-dichlorophenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYWPPRLJNVHPEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.940598 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H5Cl3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)Cl)C(=O)CCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)Cl)C(=O)CCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.940598 12 0 0 0 0 0 0 0 1 -1