10168 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 8 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 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 13 14 14 15 16 16 17 17 18 19 19 20 13 27 11 12 15 28 21 29 21 8 11 13 12 14 10 11 15 12 17 18 16 22 19 18 21 20 23 24 20 25 26 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 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 6.4144 4.666 4.666 2.9176 9.0641 8.1923 5.5321 5.5321 3.8 3.8 4.666 4.666 6.426 6.426 2.9061 7.3321 2.9061 7.3321 2 2 8.1962 6.4188 2.9132 7.8678 1.4643 1.4643 6.9478 2.3843 9.5998 1.8713 1.8367 -2.1633 1.8713 -0.6908 -2.1875 0.3367 -0.6633 0.3367 -0.6633 0.8367 -1.1633 0.8713 -1.198 0.8713 -0.6841 -1.198 0.3575 0.3575 -0.6841 -1.1875 -1.8179 -1.8179 0.6696 0.6696 -0.9962 2.1875 2.1875 -1.0029 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 13 14 15 16 17 19 8 13 14 10 15 17 18 16 19 18 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07038000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C04809800300E800002008802A0D208000200002420000888010608C808263682151280714024E011089987CBEEF4AEC0000300001800008000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxy-9,10-dioxo-anthracene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxy-9,10-diketo-anthracene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FCDLCPWAQCPTKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.03208797 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H8O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.03208797 21 0 0 0 0 0 0 0 1 24