2948 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 8 8 8 8 8 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 16 16 17 17 18 18 19 20 21 21 21 12 21 10 11 15 28 20 7 10 12 11 13 9 10 16 11 17 14 15 22 15 20 18 23 19 24 19 25 26 27 29 30 31 1 1 2 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 6.4144 4.666 4.666 8.1962 9.0641 5.5321 5.5321 3.8 3.8 4.666 4.666 6.426 6.426 7.3321 7.3321 2.9061 2.9061 2 2 8.1962 7.2746 6.4188 2.9132 2.9132 1.4643 1.4643 8.1938 8.1938 7.5908 7.8079 6.9584 1.7623 1.7277 -2.2723 -1.2964 0.2552 0.2277 -0.7723 0.2277 -0.7723 0.7277 -1.2723 0.7624 -1.307 0.2485 -0.7931 0.7624 -1.307 0.2485 -0.7931 0.7519 2.2723 -1.9269 1.3823 -1.9269 0.5606 -1.1052 1.3719 -1.9164 1.739 2.5885 2.8056 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 9 12 13 14 16 17 18 7 12 13 9 16 17 14 15 15 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 460 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07838000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C04A098023206800006008802A85280000208002420000888010608C80C273686351A80716025E01508B9878BEEFCEEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methoxy-9,10-dioxo-anthracene-2-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methoxy-3-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-9,10-diketo-1-methoxy-anthracene-2-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IPDMWUNUULAXLU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.05282342 21 0 0 0 0 0 0 0 1 -1