61080 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 8 8 8 8 8 8 8 8 7 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 2 2 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 16 16 16 17 18 19 19 20 20 21 21 22 23 23 24 10 29 13 30 13 14 33 15 34 14 15 18 39 17 24 11 12 13 14 25 26 15 27 28 17 19 20 18 21 22 31 23 32 22 35 36 24 37 38 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 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 2.8024 4.0344 3.1684 0.5703 0.3024 2.3024 0.3024 1.403 3.1629 2.3024 1.4363 1.8024 3.1684 1.4363 0.8024 2.269 2.269 1.403 1.403 3.1629 0.5369 0.5369 4.069 4.069 1.2243 0.8258 2.385 1.6947 2.4924 4.5714 1.403 3.1558 0.0334 0.6124 0 0 4.6047 4.6047 0.866 1.134 2 3.5 0 3.732 0 2 6.5963 7.5617 2 1.5 2.866 2.5 0.5 2.866 9.0963 8.0963 7.5963 9.5963 9.631 8.0963 9.0963 9.1172 8.0755 2.0826 1.3923 3.0781 3.4766 0.597 2.31 10.2163 10.251 0.31 4.269 7.7863 9.4063 9.4292 7.7634 6.2863 8 8 8 8 8 8 8 8 8 8 8 9 9 16 16 16 17 18 19 20 21 23 17 24 17 19 20 18 21 22 23 22 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 365 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723C000000000000000000000000000000000000003C4000000000000000B1F000001E00000800000C4CC19E043CCEF2081200A80334F74C0682802031622008D8217F6C980B26F6D2919384700865E011D9D807DBE6B00E00000100000210000000020000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 citric acid;quinolin-8-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxypropane-1,2,3-tricarboxylic acid;8-quinolinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxypropane-1,2,3-tricarboxylic acid;quinolin-8-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxypropane-1,2,3-tricarboxylic acid;quinolin-8-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxidanylpropane-1,2,3-tricarboxylic acid;quinolin-8-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 citric acid;oxine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H7NO.C6H8O7/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,11H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GTOQWWQKBBZILU-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.07976644 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H15NO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)N=CC=C2.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 C1=CC2=C(C(=C1)O)N=CC=C2.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 2021.10.14 165 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.07976644 24 0 0 0 0 0 0 0 2 -1