14896046 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 10 11 11 5 11 7 5 6 7 8 9 12 11 10 13 10 14 15 16 17 1 1 2 1 2 1 2 1 1 1 1 1 2 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 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 3.732 4.8101 5.2087 -0.25 2.25 1.25 -0.25 -0.75 -0.75 0.75 -1.75 -1.75 -2.25 1.25 -0.44 -2.06 -2.06 -2.87 0.6674 1.3577 8 8 8 8 8 8 4 4 5 6 8 9 5 6 8 9 10 10 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 147 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 0000037180702000060000000000000000000000000000000000300000000000000000010000001A02000000000C078098603000800000008802A05200000200002405000888010002C8482032811710802100208000088D870888808E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2-chlorophenyl)ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2-chlorophenyl)ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2-chlorophenyl)ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2-chlorophenyl)ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloranyl-1-(2-chlorophenyl)ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-(2-chlorophenyl)ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6Cl2O/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SOGLGKRIVMZMSK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 187.9795702 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H6Cl2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 189.04 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)CCl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)CCl)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 2021.05.07 187.9795702 11 0 0 0 0 0 0 0 1 -1