7968 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 6 6 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 6 7 3 4 5 6 8 7 9 10 11 1 1 2 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2.866 2.866 2.866 2 3.732 2 3.732 1.4631 4.269 1.4631 4.269 -1.5 1.5 0.5 -0 0 -1 -1 0.31 0.31 -1.31 -1.31 8 8 8 8 8 8 1 1 3 3 4 5 6 7 4 5 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0000037180603000000000000000000000000000000000000000200000000000000000000000001A00000000000804A080020000000004008800A05200000008002020000800000000480000000000000000000000000000800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyran-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyran-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyran-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyran-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyran-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CVQUWLDCFXOXEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 96.021129366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 96.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC=CC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC=CC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 96.021129366 7 0 0 0 0 0 0 0 1 -1