5281614 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 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 15 16 16 17 18 19 20 20 7 9 11 28 12 17 29 19 30 21 31 10 11 9 12 13 14 15 16 12 18 22 17 23 19 24 20 25 18 26 21 21 27 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 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 6.0682 2.5381 8.6663 10.3984 6.9343 5.2022 5.2022 7.8003 6.9343 6.0682 4.3083 4.3083 7.8003 8.6663 3.4022 3.4022 8.6663 9.5323 9.5323 4.3154 4.3154 7.2634 8.6663 2.8665 10.0693 7.8003 2 9.2033 10.9353 -0.095 1.905 2.905 -0.1192 -2.595 -1.595 0.405 1.405 0.405 -0.095 1.405 1.905 1.9397 -0.1297 -1.095 0.405 0.3842 1.4258 -1.595 -0.095 -1.095 2.5596 -0.7496 -1.405 1.025 1.7379 0.215 2.525 0.1888 -2.905 -1.285 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 8 8 8 9 10 10 11 13 14 15 16 17 19 20 7 9 11 9 12 13 14 15 16 12 18 17 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 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 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098003006800006008802A05200020208002420000888014688C80D273686351A827961A5E01509B987C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]-3,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XHEFDIBZLJXQHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 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(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)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