16693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 4 5 6 6 7 8 8 9 9 11 11 11 5 10 7 5 6 7 8 9 12 11 10 13 10 14 15 16 17 1 1 2 2 1 1 1 2 1 1 2 1 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 2.866 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 4.5981 5.135 2.3291 5.135 4.9081 5.135 4.2881 0.75 -2.25 2.25 0.75 0.25 0.25 1.75 -0.75 -0.75 -1.25 2.25 0.56 -1.06 -1.06 1.7131 2.56 2.7869 8 8 8 8 8 8 4 4 5 6 8 9 5 6 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 158 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180702000060000000000000000000000000000000000300000000000000000010000001A02000000000C068098203200800000008802A05200000200002405000888010002C8082032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,4-dichlorophenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,4-dichlorophenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,4-dichlorophenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,4-dichlorophenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,4-dichlorophenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,4-dichlorophenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMCRWEBERCXJCH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.9795702 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H6Cl2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 189.04 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C=C(C=C1)Cl)Cl 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 2021.10.14 187.9795702 11 0 0 0 0 0 0 0 1 -1