20255420 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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 15 15 12 16 16 14 25 14 7 8 14 17 9 10 18 19 20 12 21 13 22 12 13 15 23 16 24 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 6 7 8 14 17 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 2 4.5981 5.4641 4.5981 5.4641 3.732 3.732 2.866 2.866 4.5981 3.732 2.866 4.5981 4.5981 3.732 4.5981 3.732 3.176 2.3291 2.556 2.3291 5.135 5.135 3.1951 5.135 -1.155 -3.655 -2.155 3.345 1.845 1.845 0.845 2.345 0.345 0.345 -1.155 -0.655 -0.655 2.345 -2.155 -2.655 2.465 2.8819 2.655 1.8081 0.655 0.655 -0.965 -2.465 3.655 3 8 8 8 8 8 8 6 7 7 9 10 11 11 8 9 10 12 13 12 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 287 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000060000000000000000000000000000000000300000000000000000010000001A02000800000D028098A0320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(2,2-dichlorovinyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(2,2-dichloroethenyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(2,2-dichloroethenyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(2,2-dichloroethenyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[2,2-bis(chloranyl)ethenyl]-3-chloranyl-phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(2,2-dichlorovinyl)phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H9Cl3O2/c1-6(11(15)16)7-2-3-8(5-10(13)14)9(12)4-7/h2-6H,1H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AFMPBAUOECUYLV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.966813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H9Cl3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC(=C(C=C1)C=C(Cl)Cl)Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC(=C(C=C1)C=C(Cl)Cl)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.966813 16 1 0 1 0 0 0 0 1 -1