67848334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 4 12 6 5 6 7 8 17 18 9 10 19 11 20 12 13 11 21 22 14 15 23 16 24 16 25 26 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 4 1 5 6 7 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 21 22 23 24 25 26 2.366 4.366 2.866 2.866 2 3.366 3.732 2 4.366 3.732 2.866 4.866 4.866 5.866 5.866 6.366 1.788 1.3894 4.269 1.4631 4.269 2.866 4.556 6.176 6.176 6.986 0.567 2.299 1.433 -0.299 -0.799 0.567 -0.799 -1.799 0.567 -1.799 -2.299 1.433 -0.299 1.433 -0.299 0.567 -0.2164 -0.9067 -0.489 -2.109 -2.109 -2.919 -0.836 1.97 -0.836 0.567 3 8 8 8 8 8 8 4 9 9 12 13 14 15 1 12 13 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 335 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 00000371C0702000060000000000000000000000000000000000304000000000000000010000001A02000000000C068098203000800000008802A05200000200002405000888010002C8482032811710802100208000088D870888C08E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-chloro-1-cyclohexa-2,4-dienyl)-(2-chlorophenyl)methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-chloranylcyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H10Cl2O/c14-11-7-3-2-6-10(11)12(16)13(15)8-4-1-5-9-13/h1-8H,9H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AABKDCCBTIWDOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.0108703 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H10Cl2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=CC=CC1(C(=O)C2=CC=CC=C2Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=CC=CC1(C(=O)C2=CC=CC=C2Cl)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 2021.05.07 252.0108703 16 1 0 1 0 0 0 0 1 -1