23721629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 1 2 2 3 4 5 6 6 6 7 9 10 10 11 12 12 12 13 13 13 6 8 11 7 8 9 7 8 9 10 12 11 14 13 15 16 17 18 19 20 7 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 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 3.232 4.5981 2 5.4641 5.232 3.732 2.866 4.5981 4.232 2.866 3.732 3.732 3.732 2.3291 4.269 3.422 3.1951 3.112 3.732 4.352 1.5 -0.866 0.634 0.634 1.5 0.634 0.134 0.134 1.5 -0.866 -1.366 2.366 -2.366 -1.176 2.676 2.903 2.056 -2.366 -2.986 -2.366 8 8 8 8 8 8 2 2 6 6 7 10 8 11 7 8 10 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 293 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180703820000000000000000000000000000000000000200000000000000000000000001A00000000000C048080000208000004008800A0D2080000080020200000080100004800001608010002000004A0000801020000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;3-acetyl-6-methyl-pyran-3-ide-2,4-dione IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;3-ethanoyl-6-methyl-pyran-3-ide-2,4-dione IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;3-acetyl-6-methyl-pyran-3-ide-2,4-quinone InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 YIOCQGHBBNGBND-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 190.024203 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H7NaO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 190.128549 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)[C-](C(=O)O1)C(=O)C.[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)[C-](C(=O)O1)C(=O)C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 60.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 190.024203 13 0 0 0 0 0 0 0 2 6