5564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 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 20 21 22 23 24 6.001 4.269 7.7331 4.269 2.5369 4.269 5.135 3.403 5.135 6.001 5.135 3.403 5.135 6.8671 6.001 4.269 6.8671 5.672 4.5981 2.866 5.672 7.404 6.001 2 0 -3 3 1 0 0 1.5 -0.5 -0.5 1 2.5 -1.5 -1.5 1.5 3 -2 2.5 -0.19 2.81 -1.81 -1.81 1.19 3.62 -0.31 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 14 15 8 9 10 11 12 13 14 15 16 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 252 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180703000060000000000000000000000000000000000306000000000000000014000001A02000800000806809020300680000600800020420000020800202540088800068B880D262387331A827823A4C0110BB8078040000000200001008048000040000201009000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(2,4-dichlorophenoxy)phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(2,4-dichlorophenoxy)phenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(2,4-dichlorophenoxy)phenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(2,4-dichlorophenoxy)phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XEFQLINVKFYRCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 287.951163 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H7Cl3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 289.54178 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 287.951163 17 0 0 0 0 0 0 0 1 3