68245 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 17 8 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 -1 2 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 14 15 16 16 17 17 18 18 19 20 21 22 10 11 13 29 15 30 19 31 21 32 22 33 23 34 11 14 15 12 13 16 17 18 14 24 20 19 25 22 26 21 27 20 28 23 23 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 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 6.0682 7.8003 4.3198 2.5381 10.3984 8.6663 10.3984 5.2022 6.9343 5.2022 7.8003 6.9343 6.0682 4.3083 4.3083 7.8003 8.6663 3.4022 3.4022 9.5323 8.6663 9.5323 6.0682 4.3154 7.2634 8.6663 2.8665 7.8003 3.7865 2 10.3984 8.1294 10.3984 -1.2704 -0.2704 1.7296 2.7642 -0.2945 0.2296 -2.7704 -1.7704 1.2296 0.2296 0.2296 -0.2704 1.2296 1.7296 1.7643 -0.3051 -1.2704 0.2296 0.2088 1.2504 -0.2704 -1.7704 -1.2704 2.3496 -0.925 -1.5804 0.8496 1.5625 2.3496 3.0804 0.0134 0.8496 -3.0804 -2.3904 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 9 10 11 12 12 13 15 16 17 18 19 21 22 10 11 11 14 15 13 16 17 18 14 20 19 22 21 20 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371C070380004000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420000088014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3,5,7-triol;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FFNDMZIBVDSQFI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.0193304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11ClO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.0193304 23 0 0 0 0 0 0 0 2 -1