877366 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 7 8 10 12 10 19 31 19 7 9 10 11 9 13 20 21 22 23 14 15 24 25 26 16 19 17 27 18 28 18 29 30 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 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 3.4945 6.3092 5.4432 8.9073 7.1753 4.5772 4.4727 2.9945 3.6636 5.4432 5.2158 7.1753 2 8.0413 7.1753 8.9073 8.0413 8.9073 8.0413 3.5348 5.6307 5.6766 4.801 1.9352 1.3834 2.0648 6.6383 9.4443 8.0413 9.4443 8.9073 1.1424 -0.06 -1.56 1.44 1.44 -0.06 0.9345 0.2764 -0.4667 -0.56 1.6036 -0.56 0.1719 -0.06 -1.56 -0.56 -2.06 -1.56 0.94 -1.0732 1.1429 2.0185 2.0644 0.7885 0.1071 -0.4447 -1.87 -0.25 -2.68 -1.87 2.06 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 12 12 14 15 16 17 7 8 7 9 9 14 15 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 354 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C070380000000000000000000000000000012000000030000000000000000001C000001A00000800000C04809800320E800006408802A0D208000208002420000888010608C80C27368C351A827B60A5E01108B987CBC8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,5-dimethyl-3-furanyl)-oxomethoxy]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dimethylfuran-3-yl)carbonyloxybenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dimethyl-3-furoyl)oxybenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-10(12)13(15)16/h3-7H,1-2H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMKCLZOCRZROOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(O1)C)C(=O)OC2=CC=CC=C2C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(O1)C)C(=O)OC2=CC=CC=C2C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.06847348 19 0 0 0 0 0 0 0 1 -1