5281666 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 10 10 11 13 14 14 15 16 17 17 18 18 19 19 20 20 22 22 22 8 9 11 29 13 30 12 15 31 21 22 8 12 13 14 10 11 17 18 12 16 15 23 16 24 19 25 20 26 21 27 21 28 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 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 6.0682 7.8003 4.3198 6.0682 2.5381 10.3984 5.2022 5.2022 6.9343 7.8003 6.9343 6.0682 4.3083 4.3083 3.4022 3.4022 7.8003 8.6663 8.6663 9.5323 9.5323 10.3984 4.3154 2.8665 7.2634 8.6663 8.6663 10.0693 7.8003 3.7865 2 9.7784 10.3984 11.0184 -0.4254 1.5746 2.6092 2.5746 -0.4495 -1.9254 1.0746 0.0746 0.0746 -0.4254 1.0746 1.5746 1.6093 -0.4601 0.0538 1.0954 -1.4254 0.0746 -1.9254 -0.4254 -1.4254 -2.9254 -1.08 1.4075 -1.7354 0.6946 -2.5454 -0.1154 2.1946 2.9254 -0.1416 -2.9254 -3.5454 -2.9254 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 10 11 13 14 15 17 18 19 20 8 9 8 12 13 14 11 17 18 12 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 2021.10.14 465 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 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000888014608C80C273686351A827960A5E01508B907C8ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,7-trihydroxy-2-(4-methoxyphenyl)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-methoxyphenyl)-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-methoxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-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-methoxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SQFSKOYWJBQGKQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 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=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)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