11208735 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 36 8 8 8 8 8 6 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 21 21 21 22 22 22 10 13 15 21 16 22 9 20 30 7 9 13 11 12 9 10 14 17 16 23 15 24 25 19 26 18 18 20 27 28 20 29 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 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 32 33 34 35 36 6.0682 10.3984 8.6663 6.0682 2.5381 6.9343 7.8003 5.2022 6.0682 5.2022 7.8003 8.6663 6.9343 4.3083 9.5323 8.6663 4.3083 9.5323 3.4022 3.4022 11.2644 9.5323 7.2634 8.6663 7.4712 4.3154 4.3154 10.0693 2.8665 2 11.5744 11.8013 10.9544 9.8424 10.0693 9.2224 -2.4827 -0.9827 2.0173 0.5173 -2.5068 -0.9827 -0.4827 -0.9827 -0.4827 -1.9827 0.5173 -0.9827 -1.9827 -0.448 -0.4827 1.0173 -2.5173 0.5173 -0.9619 -2.0035 -0.4827 2.5173 0.8273 -1.6027 -2.2927 0.172 -3.1373 0.8273 -0.6498 -2.1989 -1.0196 -0.1727 0.0543 1.9804 2.8273 3.0543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 8 10 11 12 14 15 16 17 19 10 13 9 13 11 12 9 10 14 17 16 15 19 18 18 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000108000800004000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,5-dimethoxyphenyl)-7-hydroxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,5-dimethoxyphenyl)-7-hydroxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,5-dimethoxyphenyl)-7-hydroxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,5-dimethoxyphenyl)-7-hydroxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,5-dimethoxyphenyl)-7-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,5-dimethoxyphenyl)-7-hydroxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14O5/c1-20-12-5-10(6-13(8-12)21-2)15-9-22-16-7-11(18)3-4-14(16)17(15)19/h3-9,18H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WSSNVJXVWRIBQI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.08412354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.08412354 22 0 0 0 0 0 0 0 1 -1