5281604 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 35 8 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 8 8 8 9 10 10 11 12 12 14 15 15 16 16 18 18 19 19 20 21 21 23 23 23 9 10 14 23 13 29 11 17 33 20 34 22 35 9 11 14 15 12 13 13 18 19 16 17 24 17 25 20 26 21 27 22 22 28 30 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 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 35 6.0682 4.3198 7.8003 6.0682 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 3.4597 4.3154 2.8665 7.2634 8.6663 10.0693 7.8003 3.7758 2.9263 3.1435 2 8.1294 10.9353 -0.3673 2.6673 1.6327 2.6327 -0.3914 -2.8673 -1.8673 1.1327 0.1327 0.1327 1.6327 -0.3673 1.1327 1.6674 -0.4019 1.1535 0.1119 -1.3673 0.1327 -1.8673 -0.3673 -1.3673 3.1773 -1.0219 1.4656 -1.6773 0.7527 -0.0573 2.2527 3.7106 3.4935 2.644 -0.0835 -3.1773 -1.5573 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 8 9 10 11 12 12 14 15 16 18 19 20 21 9 10 9 11 14 15 13 13 18 19 16 17 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 503 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000888014688C80D273686351A827961A5E01509B907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]-5-methoxy-3,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJBAXROZAXAEEM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.05830272 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.05830272 23 0 0 0 0 0 0 0 1 -1