6719 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 8 8 8 6 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 2 3 4 4 4 4 5 5 5 5 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 6 7 8 6 7 8 27 6 11 12 28 9 10 10 13 14 15 17 16 18 19 29 20 30 21 31 22 32 23 33 24 34 20 35 36 25 37 26 38 25 39 26 40 41 42 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 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 40 41 42 6.7619 4.9889 4.3053 5.2619 7.2016 6.2619 4.6783 4.6783 3.732 3.732 7.9676 7.3753 2.866 2.866 8.9073 8.3149 7.794 6.6092 2 2 9.6733 8.4886 8.56 6.7829 9.4997 7.7226 5.5436 6.7266 2.866 2.866 9.015 8.7899 7.2114 6.0266 1.4631 1.4631 10.256 9.0713 8.4523 6.3079 9.9746 7.8303 1.55 2.4393 -1.0485 0.684 0.342 0.684 1.4888 -0.1207 1.184 0.184 0.9848 -0.6427 1.684 -0.316 0.6428 -0.9848 1.9696 -1.2856 1.184 0.184 1.2856 -1.9696 2.6124 -2.2704 2.2704 -2.6124 0.1317 -0.0565 2.304 -0.936 0.0322 -0.5863 2.1816 -1.0735 1.494 -0.126 1.0735 -2.1816 3.223 -2.6689 2.6689 -3.223 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 12 12 13 14 15 16 17 18 19 21 22 23 24 10 13 14 15 17 16 18 19 20 21 22 23 24 20 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 512 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07830000000000000000000000000000001800000003060C0000000000060015000001A00000000000D048098003000800000008802A05200000200002400000888010000C80820328815108021002080000889870988C08E80000000001000000000000000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,2-diphenylacetyl)indane-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-oxo-2,2-diphenylethyl)indene-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,2-diphenylacetyl)indene-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,2-diphenylacetyl)indene-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,2-diphenylethanoyl)indene-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,2-diphenylacetyl)indane-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JYGLAHSAISAEAL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.109944368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H16O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.109944368 26 0 0 0 0 0 0 0 1 -1