19784130 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 14 14 11 14 13 24 13 6 9 13 15 7 8 11 16 12 17 18 19 20 11 12 14 21 22 23 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 5 6 9 13 15 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 2 4.5981 4.5981 5.4641 3.732 3.732 2.866 4.5981 2.866 3.732 2.866 4.5981 4.5981 3.732 3.732 2.3291 5.135 3.176 2.3291 2.556 5.135 3.1215 3.52 5.135 -1.655 -3.155 2.845 1.345 1.345 0.345 -0.155 -0.155 1.845 -1.655 -1.155 -1.155 1.845 -2.655 1.965 0.155 0.155 2.3819 2.155 1.3081 -1.465 -2.5473 -3.2376 3.155 3 8 8 8 8 8 8 5 6 6 7 8 10 10 9 7 8 11 12 11 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 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 00000371C0703000060000000000000000000000000000000000300000000000000000010000001A02000800000D03809860320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloranyl-4-(chloromethyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-chloro-4-(chloromethyl)phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H10Cl2O2/c1-6(10(13)14)7-2-3-8(5-11)9(12)4-7/h2-4,6H,5H2,1H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KFJIDWGTKYENPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.0057849 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H10Cl2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.09 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC(=C(C=C1)CCl)Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC(=C(C=C1)CCl)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 2021.05.07 232.0057849 14 1 0 1 0 0 0 0 1 -1