5281680 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 8 8 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 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 15 16 16 17 19 19 20 20 21 22 22 10 11 14 28 15 29 12 17 30 18 31 21 32 23 33 10 12 15 16 13 14 14 19 20 17 18 24 18 21 25 22 26 23 23 27 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 2 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 6.0682 7.8003 4.3198 6.0682 2.5381 2.5381 8.6663 10.3984 5.2022 5.2022 6.9343 6.0682 7.8003 6.9343 4.3083 4.3083 3.4022 3.4022 7.8003 8.6663 8.6663 9.5323 9.5323 4.3154 7.2634 8.6663 10.0693 7.8003 3.7865 2 2.5405 9.2033 10.9353 -0.2704 1.7296 2.7642 2.7296 1.7538 -0.2945 -2.7704 -1.7704 1.2296 0.2296 0.2296 1.7296 -0.2704 1.2296 1.7643 -0.3051 1.2504 0.2088 -1.2704 0.2296 -1.7704 -0.2704 -1.2704 -0.925 -1.5804 0.8496 0.0396 2.3496 3.0804 1.4458 -0.9145 -3.0804 -1.4604 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 9 10 11 12 13 13 15 16 17 19 20 21 22 10 11 10 12 15 16 14 14 19 20 17 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371C0703C00000000000000000000000000000000000000306080000000000000814000001A00000800000C048098003006800006008802A05200020208002420000888014688C80D273686351A827961A5E01509B907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]-3,5,6,7-tetrakis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZVOLCUVKHLEPEV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.03756727 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.03756727 23 0 0 0 0 0 0 0 1 -1