4090696 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 12 13 11 14 18 21 7 8 9 23 11 14 15 10 11 24 13 25 26 12 27 28 14 29 30 33 34 31 32 16 17 18 35 19 36 20 20 37 38 22 39 40 41 42 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 5 10 11 24 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7.513 6.3582 2.838 2.866 5.6859 4.5981 5.0981 6.4949 5.7904 4.0981 5.4071 6.7039 7.4084 3.7891 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 2 4.6913 5.7104 6.0489 6.8416 5.6404 5.1719 4.1629 3.4916 7.5584 8.0269 7.1499 6.3572 3.1951 6.001 6.001 4.5981 3.0781 3.4766 1.69 1.4631 2.31 3.5368 0.6542 0.6542 -2.6246 2.7233 0.3754 1.9143 2.1355 3.7178 1.9143 0.9632 4.1246 2.5422 0.9632 -0.6246 -1.1246 -1.1246 -2.1246 -2.1246 -2.6246 -3.6246 -4.1246 2.8278 1.8173 1.7048 1.6215 4.3194 3.6746 2.5309 2.0432 1.9407 2.5855 4.5552 4.6386 -0.8146 -0.8146 -2.4346 -3.2446 -4.2072 -3.5169 -3.5876 -4.4346 -4.6615 3 8 8 8 8 8 8 7 15 15 16 17 18 19 5 16 17 18 19 20 20 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B38000000000000000000000000000001600000003C4000000000000000010000001E0010000000082CE1900632C683C004008800255250008208002122000888818E6C880E663AC4F1BB973828E6D439D8E8079550030000000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-ethoxyphenyl)-3-morpholin-4-ium-4-yl-pyrrolidine-2,5-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-ethoxyphenyl)-3-(4-morpholin-4-iumyl)pyrrolidine-2,5-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-ethoxyphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-ethoxyphenyl)-3-morpholin-4-ium-4-yl-pyrrolidine-2,5-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-morpholin-4-ium-4-yl-1-m-phenetyl-pyrrolidine-2,5-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H20N2O4/c1-2-22-13-5-3-4-12(10-13)18-15(19)11-14(16(18)20)17-6-8-21-9-7-17/h3-5,10,14H,2,6-9,11H2,1H3/p+1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XGRKWEARKJCYFS-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 305.150132 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H21N2O4+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 305.34894 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=CC=CC(=C1)N2C(=O)CC(C2=O)[NH+]3CCOCC3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=CC=CC(=C1)N2C(=O)CC(C2=O)[NH+]3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 60.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 305.150132 22 1 0 1 0 0 0 0 1 4