70473702 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 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 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 14 14 15 13 29 10 28 10 6 8 9 16 7 10 17 11 12 18 19 20 21 22 23 13 24 14 25 15 15 26 27 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 6 5 7 10 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 26 27 28 29 3.5369 0 6.135 7.001 4.403 5.269 5.269 4.403 3.5369 6.135 4.403 6.135 4.403 6.135 5.269 4.403 5.269 5.023 4.403 3.783 3.2269 3 3.8469 3.866 6.672 6.672 5.269 6.672 1 0.62 2.62 5.12 3.62 4.12 3.62 2.62 5.12 3.62 4.12 2.12 2.12 1.12 1.12 0.62 3.5 4.24 5.12 5.74 5.12 4.1569 3.31 3.0831 2.43 2.43 0.81 0 5.43 2.62 3 8 8 8 8 8 8 6 7 7 11 12 13 14 5 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 204 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000060000000000000000000000000000000000300000000000000000010000001A02000800000D02809820320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08E80000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-3-methyl-butanoic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-3-methylbutanoic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-3-methylbutanoic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-3-methylbutanoic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-3-methyl-butanoic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-3-methyl-butyric acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H13ClO2.ClH/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8;/h3-7,10H,1-2H3,(H,13,14);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KIWMVERXWKUKCU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.0370851 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H14Cl2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=CC(=CC=C1)Cl)C(=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=CC(=CC=C1)Cl)C(=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.0370851 15 1 0 1 0 0 0 0 2 -1