441647 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 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 5 6 7 7 8 8 9 9 10 11 12 12 13 14 15 15 16 16 17 17 18 18 6 7 11 28 13 29 19 30 6 9 11 12 8 10 15 16 10 20 21 14 13 22 14 23 17 24 18 25 19 26 19 27 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 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 6.029 4.269 2.5369 10.3914 5.135 5.135 6.935 7.7991 6.029 6.935 4.269 4.269 3.403 3.403 8.6671 7.7953 9.5312 8.6594 9.5273 6.0218 7.4708 4.269 2.866 8.6694 7.2571 10.0693 8.657 3.732 2 10.9295 -0.9226 2.1121 -0.8879 -2.4221 0.6121 -0.3879 -0.4087 -0.9121 1.1467 0.6329 1.1121 -0.8879 -0.3879 0.6121 -0.4154 -1.9121 -0.9188 -2.4154 -1.9187 1.7667 0.945 -1.5079 0.9221 0.2046 -2.22 -0.6108 -3.0354 2.4221 -0.5779 -2.1142 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 8 8 9 11 12 13 15 16 17 18 6 7 6 9 11 12 10 15 16 10 14 13 14 17 18 19 19 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C070380000000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-5,7-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-1-benzopyrylium-5,7-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-5,7-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-5,7-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)chromenylium-5,7-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-1-benzopyrylium-5,7-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZKMZBAABQFUXFE-UHFFFAOYSA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.06573383 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11O4+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.06573383 19 0 0 0 0 0 0 0 1 -1