57514719 1 2 3 4 5 6 7 8 9 10 11 12 13 12 8 8 8 8 6 6 6 6 1 1 1 1 1 3 2 2 3 3 4 5 6 6 6 7 7 8 12 9 13 8 9 7 8 10 9 11 1 1 1 1 2 2 2 1 1 1 1 6 8 10 7 11 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.452 0.5369 4.8671 1.403 4.001 2.269 3.135 1.403 4.001 2.269 3.135 0 5.404 0 4 3.5 2.5 5 4 3.5 3.5 4 4.62 2.88 3.69 3.81 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603800000020000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QQJCMYZJZCDMCD-TYYBGVCCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 139.9960003 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H4MgO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 140.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=CC(=O)O)C(=O)O.[Mg] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=C/C(=O)O)\C(=O)O.[Mg] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 139.9960003 9 0 0 0 1 1 0 0 2 -1