441701 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 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 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 19 19 7 8 12 28 16 29 18 30 20 31 7 10 12 13 9 11 14 15 11 21 22 17 16 23 18 24 19 25 17 26 20 20 27 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 4.3198 2.5381 8.6663 10.3984 5.2022 5.2022 6.9343 7.8003 6.0682 6.9343 4.3083 4.3083 7.8003 8.6663 3.4022 3.4022 8.6663 9.5323 9.5323 6.0682 7.4712 4.3154 7.2634 8.6663 2.8665 10.0693 3.7865 2 8.1294 10.9353 -0.2704 2.7642 -0.2945 -2.7704 -1.7704 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 -0.2704 -1.2704 2.3496 1.5396 -0.925 -1.5804 0.8496 1.5625 0.0396 3.0804 0.0134 -3.0804 -1.4604 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 9 10 12 13 14 15 16 18 19 7 8 7 10 12 13 11 14 15 11 17 16 18 19 17 20 20 1 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 4 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 00000371C070380000000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200000208002420000888010688C80D273686351A827961A5E01509B987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-5,7-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-1-benzopyrylium-5,7-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-5,7-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-5,7-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]chromenylium-5,7-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-1-benzopyrylium-5,7-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GDNIGMNXEKGFIP-UHFFFAOYSA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.06064845 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11O5+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O 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 2021.10.14 271.06064845 20 0 0 0 0 0 0 0 1 -1