70566392 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 42 43 17 40 17 23 41 23 8 9 10 11 12 17 24 25 13 26 14 27 28 29 30 14 31 32 16 18 19 23 33 34 20 35 21 36 22 37 22 38 39 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7.0685 7.0685 3.135 4.001 8.27 9.136 2.269 1.403 2.269 3.135 1.403 0.5369 3.135 2.269 7.404 7.404 3.135 6.538 8.27 6.538 8.27 7.404 8.27 2.0569 1.6584 3.672 0.866 0.8469 0 0.2269 3.672 2.269 7.192 6.7934 6.001 8.807 6.001 8.807 7.404 3.672 8.807 8.0685 8.0685 2.5 0 7.62 6.12 10.12 8.62 5.12 4.62 6.12 4.62 3.62 5.12 3.62 3.12 7.62 8.62 6.62 7.12 7.12 6.12 6.12 5.62 9.12 6.7026 6.0123 4.93 3.31 5.6569 5.43 4.5831 3.31 2.5 9.2026 8.5123 7.43 7.43 5.81 5.81 5 7.93 10.43 2.5 0 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 11 13 15 15 18 19 20 21 8 10 11 13 14 14 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800060000000000000000000000000000000000306000000000000000014000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(o-tolyl)acetic acid;2-phenylacetic acid;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)acetic acid;2-phenylacetic acid;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)acetic acid;2-phenylacetic acid;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)acetic acid;2-phenylacetic acid;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)ethanoic acid;2-phenylethanoic acid;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(o-tolyl)acetic acid;2-phenylacetic acid;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10O2.C8H8O2.2ClH/c1-7-4-2-3-5-8(7)6-9(10)11;9-8(10)6-7-4-2-1-3-5-7;;/h2-5H,6H2,1H3,(H,10,11);1-5H,6H2,(H,9,10);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LCMXBSDHDSXDKR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.0738645 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20Cl2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1CC(=O)O.C1=CC=C(C=C1)CC(=O)O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1CC(=O)O.C1=CC=C(C=C1)CC(=O)O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.0738645 23 0 0 0 0 0 0 0 4 -1