16212782 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 8 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 7 9 11 29 17 30 19 31 21 32 10 11 9 12 13 14 15 16 12 22 18 23 17 24 19 25 20 26 18 27 21 21 28 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 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 32 6.0682 6.0682 7.8003 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 6.0682 4.3154 4.3154 7.2634 8.6663 2.8665 10.0693 7.8003 2 9.2033 10.9353 -0.905 0.095 2.095 0.0709 -2.405 -1.405 0.595 1.595 0.595 0.095 1.595 2.095 2.1297 0.0603 -0.905 0.595 0.5742 1.6158 -1.405 0.095 -0.905 2.715 2.7496 -0.5596 -1.215 1.215 1.9279 0.405 2.715 0.3788 -2.715 -1.095 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 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 2021.10.14 336 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 00000371C070380004000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420000888014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-3,7-diol;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,7-diol;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-3,7-diol;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-3,7-diol;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,7-diol;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,7-diol;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O5.ClH/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9;/h1-7H,(H3-,16,17,18,19);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GLSBVYMMIPVYDC-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(=CC2=[O+]C(=C(C=C21)O)C3=CC(=C(C=C3)O)O)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC2=[O+]C(=C(C=C21)O)C3=CC(=C(C=C3)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