2825217 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 25 16 26 15 16 9 11 13 15 10 12 14 16 10 17 18 19 20 14 21 22 13 23 24 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 9 11 13 15 3 1 8 10 12 14 16 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 2.2412 7.1888 5.2255 6.1639 3.5 4.9392 4.232 4.4909 3.2543 4.1203 6.064 2 2.5 6.3228 4.3193 5.198 2.9495 2.7114 4.702 3.8571 5.852 6.6553 1.7294 1.4523 5.2796 6.6023 -2.2672 0.4059 -1.7201 1.113 -1.871 2.3377 -0.3013 0.6647 1.5133 2.0133 -1.0601 -0.4352 -1.3012 -0.0941 -1.2974 1.3718 2.0533 1.2139 2.2278 2.5747 -1.6427 -1.2465 0.1226 -0.7257 -2.3377 1.5514 3 3 7 8 15 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 385 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07038000000000000000000000000000000000000003060C0000000000000000000001A00000800000E048080000008000002000800809008000000000000000000010000000000160800000040000420000000018BC8F08F00000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-bis(oxidanylidene)bicyclo[2.2.2]octane-1,4-dicarboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-diketobicyclo[2.2.2]octane-1,4-dicarboxylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H10O6/c11-5-4-10(8(15)16)2-1-9(5,7(13)14)3-6(10)12/h1-4H2,(H,13,14)(H,15,16) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XQIBGVDOSWYGGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 226.047738 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H10O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 226.1828 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC2(CC(=O)C1(CC2=O)C(=O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC2(CC(=O)C1(CC2=O)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 109 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 226.047738 16 2 0 2 0 0 0 0 1 3