7922 1 2 3 4 5 6 7 8 9 10 11 8 8 8 6 6 6 6 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 7 6 7 5 6 8 9 7 10 11 1 1 2 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 3.7601 5.5202 2 4.2601 3.2601 4.5691 2.9511 4.8665 4.1953 3.3249 2.6536 -0.7694 -0.4907 -0.4907 0.7694 0.7694 -0.1816 -0.1816 0.8983 1.386 1.386 0.8983 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000000000000000000000000000000120000000000000000000000000000000001A000000000008008080000008000004000800009008000000000000000000010000000000100000000200000400000000000300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrahydrofuran-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxolane-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxolane-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxolane-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxolane-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrahydrofuran-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RINCXYDBBGOEEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.016043985 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)OC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)OC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.016043985 7 0 0 0 0 0 0 0 1 -1