5281801 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 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 4 4 5 5 6 6 7 7 7 8 8 8 9 11 11 12 13 14 14 15 15 16 16 17 17 19 20 20 9 13 12 28 10 18 29 19 30 21 31 9 10 12 10 11 13 14 15 16 17 22 18 23 19 24 20 25 18 26 21 21 27 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 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 5.5301 3.7817 5.5301 2 9.8602 9.8602 4.6641 6.3961 4.6641 5.5301 7.2622 3.7702 6.3961 3.7702 8.1282 7.2622 2.8641 2.8641 8.9942 8.1282 8.9942 6.9331 3.7773 8.1282 6.7252 2.3284 8.1282 3.2484 2.0024 9.8602 9.8602 -1.7379 1.2967 1.2621 -1.7621 -0.2379 1.7621 -0.2379 -0.2379 -1.2379 0.2621 0.2621 0.2967 -1.2379 -1.7726 -0.2379 1.2621 -0.2171 -1.2587 0.2621 1.7621 1.2621 -1.5479 -2.3926 -0.8579 1.5721 0.095 2.3821 1.6129 -2.3821 -0.8579 2.3821 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 8 9 11 11 12 14 15 16 17 19 20 9 13 9 10 12 10 13 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 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 4 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 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023006800006008802A05200000208002420000888010688C80D273686351A80716125E01509B98788ECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IOYHCQBYQJQBSK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.04773803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.04773803 21 0 0 0 0 0 0 0 1 -1