67249 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 17 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 7 8 9 9 10 10 11 11 13 14 14 15 16 17 17 18 18 19 19 20 20 8 9 12 29 13 30 15 31 21 32 8 11 13 14 10 12 17 18 12 22 16 15 23 16 24 19 25 20 26 21 27 21 28 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 32 6.0682 6.0682 7.8003 4.3198 2.5381 10.3984 5.2022 5.2022 6.9343 7.8003 6.0682 6.9343 4.3083 4.3083 3.4022 3.4022 8.6663 7.8003 9.5323 8.6663 9.5323 6.0682 4.3154 2.8665 8.6663 7.2634 10.0693 8.6663 7.8003 3.7865 2 10.3984 -1.6154 -0.6154 1.3846 2.4192 -0.6395 -2.1154 0.8846 -0.1154 -0.1154 -0.6154 1.3846 0.8846 1.4193 -0.6501 -0.1362 0.9054 -0.1154 -1.6154 -0.6154 -2.1154 -1.6154 2.0046 -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 2 2 7 7 7 8 9 10 10 11 13 14 15 17 18 19 20 8 9 8 11 13 14 12 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 2021.10.14 328 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C070380004000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420000888014688C80D273686351A827963A5E0150BB987CAECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPVZJXMTXCOTJN-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.0295011 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11ClO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.70 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.0295011 21 0 0 0 0 0 0 0 2 -1