5280863 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 10 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 8 9 11 28 13 29 10 15 30 21 31 8 10 13 14 11 12 11 17 18 16 15 22 16 23 19 24 20 25 21 26 21 27 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 6.0682 7.8003 4.3198 6.0682 2.5381 10.3984 5.2022 5.2022 6.9343 6.0682 6.9343 7.8003 4.3083 4.3083 3.4022 3.4022 8.6663 7.8003 9.5323 8.6663 9.5323 4.3154 2.8665 8.6663 7.2634 10.0693 8.6663 7.8003 3.7865 2 10.3984 -0.6154 1.3846 2.4192 2.3846 -0.6395 -2.1154 0.8846 -0.1154 -0.1154 1.3846 0.8846 -0.6154 1.4193 -0.6501 -0.1362 0.9054 -0.1154 -1.6154 -0.6154 -2.1154 -1.6154 -1.27 1.2175 0.5046 -1.9254 -0.3054 -2.7354 2.0046 2.7354 -0.3316 -2.7354 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 12 12 13 14 15 17 18 19 20 8 9 8 10 13 14 11 11 17 18 16 15 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 2021.10.14 451 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098003006800006008802A05200020208002420000888014608C80C273686351A827960A5E01508B907C8ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYRMWMYZSQPJKC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.04773803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.04773803 21 0 0 0 0 0 0 0 1 -1