442756 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 8 8 8 8 8 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 16 16 17 18 19 20 20 20 12 28 10 11 15 29 18 30 7 10 12 11 14 9 11 15 10 16 13 17 20 17 21 18 19 22 23 19 24 25 26 27 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 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 3.7817 5.5301 5.5301 7.2785 9.0602 4.6641 4.6641 6.3961 6.3961 5.5301 5.5301 3.7702 2.8641 3.7702 7.2901 7.2901 2.8641 8.1962 8.1962 2 3.7773 7.2829 2.3284 8.7319 1.6879 1.4643 2.3121 3.2484 7.8118 9.5984 -2.0346 -2 2 2.0346 1.0241 -0.5 0.5 0.5 -0.5 -1 1 -1.0347 -0.5208 1.0347 1.0347 -1.0347 0.5208 0.5208 -0.5208 -1.0241 1.6546 -1.6546 0.8329 -0.8329 -0.4884 -1.3362 -1.5599 -2.3508 2.3508 0.7162 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 9 12 13 14 15 16 18 7 12 14 9 15 16 13 17 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07038000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C048098003206800002008802A05200000200002420000888010688C809263682151280714124E0110999878BCCF0CEE000030000184000C000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,5-trihydroxy-6-methyl-anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,5-trihydroxy-6-methylanthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,5-trihydroxy-6-methylanthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,5-trihydroxy-6-methylanthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1,5,6-tris(oxidanyl)anthracene-9,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,5-trihydroxy-6-methyl-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BATFHSIVMJJJAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.05282342 20 0 0 0 0 0 0 0 1 -1