117176 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 30 14 18 19 62 18 29 63 29 31 64 32 65 31 32 12 15 16 13 17 18 33 14 34 35 20 36 37 38 39 21 40 41 22 42 43 23 24 25 26 29 44 45 46 47 48 49 50 51 52 27 57 28 58 31 53 54 32 55 56 30 59 30 60 61 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 11 13 17 18 33 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8.89 2.769 9.756 4.001 3.135 0.5369 0.269 2.269 0.269 10.6221 8.024 9.756 7.158 9.756 10.6221 11.4881 8.024 8.89 2.269 7.158 11.4881 12.3541 8.89 7.158 1.403 1.769 8.89 7.158 3.135 8.024 1.403 0.769 8.024 9.544 9.1455 6.5474 6.9459 9.9681 10.3666 10.41 10.0115 11.0896 11.8866 7.778 7.158 6.538 11.7981 12.025 11.1781 12.6641 12.8911 12.0441 1.1909 0.7924 2.3516 1.6613 9.427 6.621 9.427 6.621 8.024 2.459 4.538 0 0.579 5.12 3.578 3.62 4.444 5.944 2.444 6.176 2.444 4.444 7.12 3.62 6.62 4.12 5.62 8.12 6.62 2.62 4.12 4.444 5.12 8.62 7.12 2.12 2.12 3.944 5.31 1.12 1.12 4.944 0.62 2.944 5.31 4.24 7.2026 6.5123 4.2277 3.5374 5.0374 5.7277 8.7026 8.0123 6.145 6.145 5.12 5.74 5.12 8.0831 8.93 9.1569 6.5831 7.43 7.6569 4.5266 3.8363 5.522 5.9206 2.43 2.43 0.81 0.81 0 3.041 4.754 2.754 6.713 3 8 8 8 8 8 8 11 17 17 23 24 27 28 13 23 24 27 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3C00000000000000000000000000000000000000300000000000000000010000001E00000800000D44E19806320883000600880220D208020200002000000888014800880B203680151083600025E001998807CBEEE08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 citric acid;2-(diethylamino)ethyl 2-phenylbutanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phenylbutanoic acid 2-(diethylamino)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethyl 2-phenylbutanoate;2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 citric acid;2-phenylbutyric acid 2-(diethylamino)ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VVNURWKSPYZZCI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.21553163 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H33NO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 162 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.21553163 32 1 0 1 0 0 0 0 2 -1