20976789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 3 -1 4 -1 1 2 5 6 6 6 7 8 8 9 10 10 11 11 13 13 13 7 12 9 7 8 9 10 11 14 13 12 15 12 16 17 18 19 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 18 19 0 1.732 5.135 5.135 0.866 1.732 0.866 2.5981 1.732 0.866 2.5981 1.732 2.5981 3.135 0.3291 3.135 2.9081 3.135 2.2881 3 0 1.0185 3.5185 4.5 3 2.5 2.5 4 1.5 1.5 1 4.5 2.81 1.19 1.19 3.9631 4.81 5.0369 8 8 8 8 8 8 6 6 7 8 10 11 7 8 10 11 12 12 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180702000070000000000000000000000000000000000300000000000000000010000001A02000000000C068098203200800000008802A05200000200002405000888010002C8082032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)ethanone;dichloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)ethanone;dichloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)ethanone;dichloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)ethanone;dichloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)ethanone;dichloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)ethanone;dichloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6Cl2O.2ClH/c1-5(11)7-3-2-6(9)4-8(7)10;;/h2-4H,1H3;2*1H/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PDQIUDBWGYTYQW-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.914325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H6Cl4O-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C=C(C=C1)Cl)Cl.[Cl-].[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C=C(C=C1)Cl)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 2021.05.07 257.917276 13 0 0 0 0 0 0 0 3 -1