5353911 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 9 9 9 11 12 13 13 14 15 16 17 17 18 18 19 19 20 20 22 22 22 8 14 11 22 12 29 10 15 30 21 34 8 10 12 11 10 13 14 15 16 17 18 23 16 24 19 25 20 26 21 27 21 28 31 32 33 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 1 2 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 6.029 4.269 4.269 6.0174 2.5369 10.3914 5.135 5.135 6.935 6.029 4.269 4.269 7.7991 6.935 3.403 3.403 8.6671 7.7953 9.5312 8.6594 9.5273 3.403 7.4708 2.866 8.6694 7.2571 10.0693 8.657 3.732 2 3.093 2.866 3.713 10.9295 -1.0517 -2.0171 1.9829 2.0175 -1.0171 2.5171 0.4829 -0.5171 0.5037 1.0176 -1.0171 0.9829 1.0071 -0.5379 -0.5171 0.4829 0.5104 2.0071 1.0138 2.5104 2.0137 -2.5171 -0.85 0.7929 -0.1096 2.315 0.7058 3.1304 2.2929 -0.7071 -1.9801 -2.8271 -3.054 2.2092 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 9 11 12 13 13 15 17 18 19 20 8 14 8 10 12 11 10 14 15 16 17 18 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 454 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 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023206800006008802A05200000208002420000888010688C80D273686351A80716325E0150BB987CAECFCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-8-methoxy-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-3-(4-hydroxyphenyl)-8-methoxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UYLQOGTYNFVQQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 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(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)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