46702124 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 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 7 13 9 13 12 13 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 19 8 12 11 28 9 15 29 20 30 8 9 11 9 10 12 13 16 17 14 21 15 22 15 23 18 24 19 25 20 26 20 27 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 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 6.0682 4.3198 6.0682 2.5381 10.3984 5.2022 6.9343 5.2022 6.0682 7.8003 4.3083 6.9343 4.3083 3.4022 3.4022 8.6663 7.8003 9.5323 8.6663 9.5323 7.4712 4.3154 2.8665 8.6663 7.2634 10.0693 8.6663 3.7865 2 10.9353 -1.7327 1.3019 1.2673 -1.7568 1.7673 -0.2327 -0.2327 -1.2327 0.2673 0.2673 0.302 -1.2327 -1.7673 -0.2119 -1.2535 -0.2327 1.2673 0.2673 1.7673 1.2673 -1.5427 -2.3873 0.1002 -0.8527 1.5773 -0.0427 2.3873 1.6181 -1.4489 1.4573 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 7 8 10 10 11 13 14 16 17 18 19 8 12 8 9 11 9 12 13 16 17 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/i7+1,11+1,15+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZBJGXHYKVUXJN-NKHPFTSDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.06288792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1[13C]2=[13CH]OC3=CC(=CC(=C3[13C]2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.06288792 20 0 0 0 0 0 0 3 1 -1