728528 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 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 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 14 16 17 18 18 19 19 20 7 15 11 16 17 20 15 16 7 8 9 10 13 14 12 21 11 22 12 23 15 24 25 26 27 17 18 19 28 20 29 30 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 8.8067 5.3147 3.4782 10.5769 4.4487 7.9128 7.9128 8.8067 7.0468 7.0468 6.1808 6.1808 9.7128 8.7952 9.7128 4.4487 3.5827 2.6691 2 2.5 7.0468 7.0468 5.6438 10.2485 9.4151 8.788 8.1752 2.5402 1.3834 2.2478 -0.9507 -0.9161 -1.9106 -0.9402 0.5839 0.5839 -0.4161 1.1186 1.0839 -0.9161 -0.4161 0.5839 0.6047 2.1185 -0.4369 -0.4161 -0.9161 -0.5093 -1.2525 -2.1185 1.7039 -1.5361 0.8939 0.9168 2.1257 2.7385 2.1113 0.0971 -1.1877 -2.6849 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 6 7 8 9 10 11 13 17 18 19 7 15 17 20 7 8 9 10 13 12 11 12 15 18 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C070380000000000000000000000000000012000000030400000000000000081C000001A00000000000C04A09802320E800004408802A8D288020208002420000888014608C80D273284351E823B20A5C0150AA98788E6AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methyl-2-oxo-chromen-7-yl) furan-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-furancarboxylic acid (4-methyl-2-oxo-1-benzopyran-7-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methyl-2-oxochromen-7-yl) furan-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methyl-2-oxochromen-7-yl) furan-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methyl-2-oxidanylidene-chromen-7-yl) furan-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan-2-carboxylic acid (2-keto-4-methyl-chromen-7-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10O5/c1-9-7-14(16)20-13-8-10(4-5-11(9)13)19-15(17)12-3-2-6-18-12/h2-8H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVAYNWNBGPUATF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.05282342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.05282342 20 0 0 0 0 0 0 0 1 -1