5281612 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 34 8 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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 8 9 13 29 20 22 11 17 30 19 31 9 11 13 10 12 14 15 16 12 23 18 17 24 19 25 21 26 18 27 20 21 28 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 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 30 31 32 33 34 6.0682 4.3198 10.3984 6.0682 2.5381 8.6663 5.2022 6.9343 5.2022 7.8003 6.0682 6.9343 4.3083 4.3083 7.8003 8.6663 3.4022 3.4022 8.6663 9.5323 9.5323 11.2644 7.4712 4.3154 7.2634 8.6663 2.8665 10.0693 3.7865 2 8.1294 11.5744 11.8013 10.9544 -0.2704 2.7642 -1.7704 2.7296 -0.2945 -2.7704 1.2296 0.2296 0.2296 -0.2704 1.7296 1.2296 1.7643 -0.3051 -1.2704 0.2296 0.2088 1.2504 -1.7704 -1.2704 -0.2704 -1.2704 1.5396 -0.925 -1.5804 0.8496 1.5625 0.0396 3.0804 0.0134 -3.0804 -1.8073 -0.9604 -0.7335 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 10 10 11 13 14 15 16 17 19 20 8 9 9 11 13 12 14 15 16 12 18 17 19 21 18 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 462 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200000208002420000888010688C80D273686351A827963A5E0150BB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBNGWHIJMBWFHU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.06338810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.06338810 22 0 0 0 0 0 0 0 1 -1