16280917 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 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 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 1 5 -1 10 1 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 25 26 26 27 27 28 29 30 30 30 31 31 31 13 14 21 22 21 25 30 10 10 24 28 31 11 12 15 20 13 32 33 14 34 35 36 37 38 39 16 17 18 21 19 40 20 41 20 42 24 43 44 24 25 26 27 29 45 28 46 29 47 48 49 50 51 52 53 1 1 1 1 2 1 1 1 2 2 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 2 1 1 2 1 2 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 10.6603 8.0622 8.9282 6.3301 11.5263 9.7942 6.3301 2.866 10.6603 10.6603 9.7942 11.5263 9.7942 11.5263 10.6603 9.7942 11.5263 9.7942 11.5263 10.6603 8.9282 7.1962 5.4641 6.3301 5.4641 4.5981 4.5981 3.732 3.732 6.3301 2 9.1836 9.5822 11.7383 12.1369 9.5822 9.1836 12.1369 11.7383 12.0632 9.2573 12.0632 7.5947 6.7976 4.5981 4.5981 3.1951 6.9501 6.3301 5.7101 1.69 1.4631 2.31 3.25 -0.25 1.25 1.75 -3.25 -3.25 -1.25 1.75 1.25 -2.75 1.75 1.75 2.75 2.75 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 0.25 0.25 0.25 -0.25 1.25 -0.25 1.75 1.25 0.25 2.75 1.25 1.8577 1.1674 1.1674 1.8577 3.3326 2.6423 2.6423 3.3326 0.06 -1.56 -1.56 0.7249 0.7249 -0.87 2.37 -0.06 2.75 3.37 2.75 1.7869 0.94 0.7131 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 23 23 25 26 27 28 16 17 18 19 20 20 25 26 27 29 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C000000000000000000000000000000000000003C6080000000000000014000001E00040000000C0CE1980632CE831044008902A4D24B028208002522002888014E6CCA0E273EC4B59F8731E867E015D8E9C7FCECACCE20008048000A00004001009000140000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2,4-dimethoxyphenyl)-2-oxo-ethyl] 2-morpholino-5-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-morpholinyl)-5-nitrobenzoic acid [2-(2,4-dimethoxyphenyl)-2-oxoethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2,4-dimethoxyphenyl)-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-morpholino-5-nitro-benzoic acid [2-(2,4-dimethoxyphenyl)-2-keto-ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22N2O8/c1-28-15-4-5-16(20(12-15)29-2)19(24)13-31-21(25)17-11-14(23(26)27)3-6-18(17)22-7-9-30-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WSRKLAJAHJKYKU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.13761566 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.13761566 31 0 0 0 0 0 0 0 1 -1