5281703 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 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 4 5 6 6 6 7 8 8 9 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 21 7 8 9 21 11 29 14 30 10 7 10 11 9 12 13 14 12 15 22 16 17 15 23 18 24 19 25 20 26 20 27 28 31 32 33 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 6.029 4.269 4.269 2.5369 6.0174 5.135 5.135 6.935 4.269 6.029 4.269 6.935 7.7991 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 10.063 3.732 2 3.093 2.866 3.713 -0.9259 -1.8913 2.1087 -0.8913 2.1433 0.6087 -0.3913 -0.4121 -0.8913 1.1434 1.1087 0.6296 -0.9154 -0.3913 0.6087 -0.4188 -1.9154 -0.9221 -2.4187 -1.9221 -2.3913 0.9416 0.9187 0.2012 -2.2233 -0.6142 -3.0387 -2.2342 2.4187 -0.5813 -1.8543 -2.7013 -2.9282 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 10 11 13 13 14 16 17 18 19 7 8 7 10 11 9 12 14 12 15 16 17 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 426 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 2 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 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200000208002420000888010688C80D273686351A827963A5E0150BB907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-8-methoxy-2-phenyl-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-8-methoxy-2-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-5,7-bis(oxidanyl)-2-phenyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-8-methoxy-2-phenyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLTFNNCXVBYBSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.06847348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.06847348 21 0 0 0 0 0 0 0 1 -1