51576 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 8 8 8 8 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 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 5 10 7 16 26 16 6 7 8 11 12 9 17 18 19 10 20 16 13 21 14 22 15 23 15 24 25 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 1 6 7 8 3 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 2.642 4.5388 4.3171 2.585 2.9511 2.9511 3.9511 2 4.2601 3.4511 2.085 3.8171 2.085 3.8171 2.9511 3.4511 1.8084 1.4103 2.1916 4.8497 1.5481 4.354 1.5481 4.354 2.9511 4.3171 0.6216 -1.1384 2.7094 2.7094 -0.3294 -1.3294 -0.3294 -0.6384 0.6216 1.2094 -1.8294 -1.8294 -2.8294 -2.8294 -3.3294 2.2094 -0.0488 -0.83 -1.2281 0.8132 -1.5194 -1.5194 -3.1394 -3.1394 -3.9494 3.3294 3 8 8 8 8 8 8 5 6 6 11 12 13 14 8 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 352 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000100000000300000000000000000010000001A00000800000C448098003208800006008802A0D208020208002020000888014008C809263280351C82300024C0010BB98788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-oxo-5-phenyl-furan-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-oxo-5-phenyl-2-furancarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-keto-5-methyl-5-phenyl-2-furoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DFDGRKNOFOJBAJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.05790880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.05790880 16 1 0 1 0 0 0 0 1 -1