14842006 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 35 17 8 8 8 8 8 6 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 1 -1 2 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 8 9 13 30 20 22 17 31 19 32 9 11 13 10 12 14 15 16 12 23 24 18 17 25 19 26 21 27 18 28 20 21 29 33 34 35 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 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 33 34 35 6.0682 6.0682 4.3198 10.3984 2.5381 8.6663 5.2022 6.9343 5.2022 7.8003 6.0682 6.9343 4.3083 4.3083 7.8003 8.6663 3.4022 3.4022 8.6663 9.5323 9.5323 11.2644 6.0682 7.4712 4.3154 7.2634 8.6663 2.8665 10.0693 3.7865 2 9.2033 11.5744 11.8013 10.9544 -1.2704 -0.2704 2.7642 -1.7704 -0.2945 -2.7704 1.2296 0.2296 0.2296 -0.2704 1.7296 1.2296 1.7643 -0.3051 -1.2704 0.2296 0.2088 1.2504 -1.7704 -1.2704 -0.2704 -1.2704 2.3496 1.5396 -0.925 -1.5804 0.8496 1.5625 0.0396 3.0804 0.0134 -3.0804 -1.8073 -0.9604 -0.7335 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 16 17 19 20 8 9 9 11 13 12 14 15 16 12 18 17 19 21 18 20 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 350 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C078380004000000000000000000000000000000000034608000000000000091F400001A00000800000C048098023206C00006408802A05200000208002420000888010688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-hydroxy-4-methoxy-phenyl)chromenylium-5,7-diol;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-hydroxy-4-methoxyphenyl)-1-benzopyrylium-5,7-diol;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-hydroxy-4-methoxyphenyl)chromenylium-5,7-diol;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-hydroxy-4-methoxyphenyl)chromenylium-5,7-diol;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methoxy-3-oxidanyl-phenyl)chromenylium-5,7-diol;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-hydroxy-4-methoxy-phenyl)-1-benzopyrylium-5,7-diol;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12O5.ClH/c1-20-15-4-2-9(6-13(15)19)14-5-3-11-12(18)7-10(17)8-16(11)21-14;/h2-8H,1H3,(H2-,17,18,19);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXTYCUBGMFGOAX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.0451512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13ClO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.0451512 22 0 0 0 0 0 0 0 2 -1